lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](Oc2ccc(Cc3ccc4c(n3)NCCC4)cc2)C1
InChIKey: DFEATOKBHYBXBK-NAKRPHOHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 483.61, ALogP 5.19, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: HRFBIIIFVXUOAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 453.93, ALogP 3.21, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1)NO
InChIKey: QEWPAYFJDUFZNG-FKIZTMCRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.5, ALogP 2.3, HBA 7, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): COC(=O)CCSSC(=S)N1CCC(O)CC1
InChIKey: BEBGYMVAFSLZSM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.45, ALogP 1.67, HBA 6, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QNOLCEYBNIBMOW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.42, ALogP 2.76, HBA 5, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)NCCOCCOCCNC(=O)CCCCCN2/C(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.F[B-](F)(F)F
InChIKey: HVUOUECZRNAZTR-UHFFFAOYSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 1006.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BIFIUDZXOVRBQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.55, ALogP 2.2, HBA 6, HBD 3, PSA 152.66, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc(NS(=O)(=O)c2cc(Cl)ccc2C)c1Cl
InChIKey: OCRLYEFLKHFOEO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of human PDHK3 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 3.81, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): COCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: CAYMPNKZKJYXQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.42, ALogP 1.76, HBA 6, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)sn1
InChIKey: KZEIANFJZMOYRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.49, ALogP 4.36, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C(F)(F)F)c3)o2)c(C(=O)O)c1
InChIKey: CDKKKFRECNVLCU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.43, ALogP 6.59, HBA 4, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-ProPhe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wildtype KRAS (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCCCC4)nc3C)oc12
InChIKey: CEEIPSFNYOHYRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 583.7, ALogP 8.32, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Cl)c1
InChIKey: SZVXAPLAMWLCCP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) G810C mutant
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: LMCWPKSAYAYMAO-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.33, ALogP 5.26, HBA 5, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HXNTUZCBBYNYCU-ZGELKJLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 208.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 588.75, ALogP 6.19, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIKey: FSWPHUCAJJFFFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.94, ALogP 4.48, HBA 5, HBD 3, PSA 119.11, QED 0.4
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cn[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: AAGQENGNKQLQIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human T cells assessed as increase in IL-2 secretion measured after 24 hrs by ELISA method
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 513.58, ALogP 4.47, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)N2CC(O)C2)n1
InChIKey: PUPNANPKHXRFHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.53, ALogP 2.05, HBA 8, HBD 2, PSA 120.66, QED 0.58
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1
InChIKey: LKPPJLGXLLPHKQ-UVWWXKGLSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.68, ALogP 5.28, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ABYQYMJWHBPTHY-MCAHOCMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 566.7, ALogP 4.93, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(P(C)(C)=O)ccc13)CCCCC(=O)N2
InChIKey: QHILCUORSZQEKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.68, ALogP 5.22, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(F)c(F)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: QLQQULWYWPPNKX-MMXJFWRNSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 644.6, ALogP 3.21, HBA 10, HBD 4, PSA 146.8, QED 0.17
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCCO)CC3)nc2n1C1CCCC1
InChIKey: NGUCWQFIGVJAIF-QAQDUYKDSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.55, ALogP 2.55, HBA 7, HBD 3, PSA 95.31, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-HUCYYKTBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CC5CCC(C4)O5)n3)cs2)c1
InChIKey: VYQDMCDOCOASRT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.62, ALogP 3.5, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: DJRDKVIJNXTOGU-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 590.68, ALogP 4.64, HBA 10, HBD 1, PSA 107.53, QED 0.26
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: KLOSDKQPJQWVHR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 653.2, ALogP 5.62, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): OC1CCN(C(=S)SSc2ccc(C(F)(F)F)cc2)CC1
InChIKey: CRMVRCNTYGUGPI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.46, ALogP 4.19, HBA 4, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CC(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: ZJRFUFMTWGNAKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 0.75, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): CCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: BDNKENNQGMHXCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.43, ALogP 3.28, HBA 5, HBD 1, PSA 89.21, QED 0.78
Compound (SMILES): CC(F)(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BATMJJVCKOVERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 467.45, ALogP 2.93, HBA 6, HBD 0, PSA 117.9, QED 0.32
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QDPOOUABAGUDJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of FM6b ligand by HitHunter assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 844.9, ALogP 9.25, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(C5CCNCC5)ccc43)cc2)on1
InChIKey: BEOLKQFOIDOFSZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.58, ALogP 4.96, HBA 6, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: BOOYNFKPUPMUMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): COC[C@H](NC(=O)c1cn(C(C)(C)C)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YHRIJZGPWAHHCV-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): CC(F)CNCCCN.Cl.Cl
InChIKey: MZEFCXUPBPGFBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 134.2, ALogP 0.28, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccncc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: VWABYJXCLGLMDW-OPEKNORGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 677.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.96, ALogP 3.58, HBA 6, HBD 2, PSA 114.51, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)c1)NO
InChIKey: PRZBFAAXMYGVBG-UKTKYZJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.54, ALogP 1.48, HBA 8, HBD 3, PSA 137.51, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: KVRYDVYUEQQJEC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.09, ALogP 4.25, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: GRCHFZVPGXZICZ-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 493.6, ALogP 5.19, HBA 9, HBD 0, PSA 85.76, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(F)cc3)c2-c2ccccc2)cc1
InChIKey: QBHGUUZZUZWKFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.48, ALogP 3.97, HBA 5, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: SODCLZGEPLWQEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 276.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc(F)c1
InChIKey: SSNNYUSGHXOCBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 221.19, ALogP 0.52, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCCC4)n3)cs2)c1
InChIKey: WERLGIZUTXYYQW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.6, ALogP 2.17, HBA 9, HBD 2, PSA 126.29, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: XHNTYJVDVSLENY-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.55, ALogP 3.75, HBA 7, HBD 3, PSA 82.54, QED 0.67
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BODBTLOSJYHINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 262.26, ALogP 1.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc5ncccc45)cn2)C3)cn1
InChIKey: YAOKVQKNZYJJSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 416.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.54, ALogP 3.87, HBA 7, HBD 0, PSA 67.27, QED 0.47
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)NCCCCCCCCCCNc3ccc(C4CCC(=O)NC4=O)cc3)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: XLOAJKNCMBTHGH-VKPZIYMTSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 2592.7 nM (pChEMBL 5.590000152587891)
Descriptors: MW 962.19, ALogP 7.42, HBA 14, HBD 6, PSA 226.07, QED 0.02
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKOKPMBVSPCKTF-BRQNREJHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 774.08, ALogP 2.2, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OC1CCNC1
InChIKey: RTLRGXRMFWELCG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human U-937 cells incubated for 3 hrs by flow cytometry analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C (unknown origin)
Measurement: IC50 = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: UZYLYPKWRGMAKP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.54, ALogP 1.39, HBA 9, HBD 2, PSA 126.29, QED 0.55
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: RPRMFBBHKHMJNB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 651.68, ALogP 1.9, HBA 12, HBD 4, PSA 191.75, QED 0.07
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: VJXZNJHQDSIBOK-QIOIVTBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 804.1, ALogP 1.56, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in CHO cells assessed as suppression of beta-arrestin recruitment preincubated for 20 mins followed by PGE2 stimulation measured after 18 to 20 hrs by Tango assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C(F)(F)F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: KZIYPKTXHKCVHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 649.66, ALogP 5.74, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): O=c1cccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: MOTIUZUEUYXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccs2)cs1)NO
InChIKey: ZCCUXYUDJLGVAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1
InChIKey: DIESVRDKKPTCJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 554.56, ALogP 5.84, HBA 7, HBD 2, PSA 124.5, QED 0.24
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): Cl.NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
InChIKey: MJXCRSKVAZNJQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 assessed as inhibition constant
Measurement: Ki = 385.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 442.59, ALogP 5.05, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc([N+](=O)[O-])cc2Cl)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MYEDSKGDCYXRNC-BRJLIKDPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 330.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 531.94, ALogP 2.31, HBA 12, HBD 1, PSA 186.31, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FTPWIDNOUFZAQO-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 634.09, ALogP 3.08, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCCC4)n3)cc2)CC1
InChIKey: HMWIALSNZLCBBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) in human HEK293T cells assessed as turnover of coumberone to coumberol by live cell coumberone reduction assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 509.63, ALogP 3.53, HBA 8, HBD 0, PSA 97.63, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as increase in DNA trapping activity measured after 120 mins by fluorescence anisotropy binding assay
Measurement: EC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CC(C)c1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: PAFLWUGGJFEXPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 206.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.64, ALogP 3.19, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-AOMKIAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): CC(F)(F)CNCCCCN.Cl.Cl
InChIKey: QTVLOIFDWIIHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 166.22, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with GalphaoA-RLuc8/Gbeta1/Ggamma2-mVenus incubated for 30 mins by BRET assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: DKBQWMNSDHYBEI-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1790.93
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RMXZLYWUZFVFSH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 926.04, ALogP 4.76, HBA 13, HBD 2, PSA 171.75, QED 0.17
Compound (SMILES): C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: UDMVNLUNKHLYBY-ZMOGYAJESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 416.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.5, ALogP 1.45, HBA 11, HBD 2, PSA 163.4, QED 0.3
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-PSWAGMNNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: OFHCXJAJMJKIFU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.59, ALogP 5.36, HBA 9, HBD 2, PSA 123.3, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XJRLJZWJJWQXHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.45, ALogP 2.41, HBA 6, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C#N)cc1)CO2
InChIKey: GNOPJFPTSIIAKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.39, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCOCC4)n3)cs2)c1
InChIKey: SNMHOVMMIMOVII-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.57, ALogP 1.02, HBA 10, HBD 2, PSA 135.52, QED 0.5
Compound (SMILES): COc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: XFSOUDYXWXCXSV-OKZTUQRJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.51, ALogP 2.61, HBA 8, HBD 4, PSA 113.33, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(Br)C(=O)N3)n1
InChIKey: MZXIMJXIPKTENB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.36, ALogP 3.35, HBA 5, HBD 2, PSA 91.92, QED 0.3
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1)NO
InChIKey: QEWPAYFJDUFZNG-FKIZTMCRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.5, ALogP 2.3, HBA 7, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QNOLCEYBNIBMOW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.42, ALogP 2.76, HBA 5, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)NCCOCCOCCNC(=O)CCCCCN2/C(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.F[B-](F)(F)F
InChIKey: HVUOUECZRNAZTR-UHFFFAOYSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1006.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BIFIUDZXOVRBQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 502.55, ALogP 2.2, HBA 6, HBD 3, PSA 152.66, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc(NS(=O)(=O)c2cc(Cl)ccc2C)c1Cl
InChIKey: OCRLYEFLKHFOEO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 3.81, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): COCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: CAYMPNKZKJYXQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.42, ALogP 1.76, HBA 6, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)sn1
InChIKey: KZEIANFJZMOYRS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.49, ALogP 4.36, HBA 6, HBD 2, PSA 88.49, QED 0.45