lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: HNRYWAXSLGMIRX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.56, ALogP 4.55, HBA 9, HBD 0, PSA 85.76, QED 0.34
Compound (SMILES): COCCN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: ZCWLZHSHBXLTNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 413.95, ALogP 4.32, HBA 5, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: RWSOJSJHIKUOEJ-VPUKRXIYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 887.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.97, ALogP 5.2, HBA 5, HBD 2, PSA 101.62, QED 0.18
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(Cl)c2[nH]c1=O
InChIKey: WNPUVOJMNZOGSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells by electrophysiology
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.93, ALogP 2.35, HBA 6, HBD 2, PSA 94.22, QED 0.57
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(OCCF)cc3)cc2o1
InChIKey: NLJXCFJCQLRYGA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 314.31, ALogP 3.72, HBA 4, HBD 0, PSA 48.67, QED 0.65
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](COC)c1ccc(Cl)cc1
InChIKey: VFROGHKEHIFKTH-QIJUGHKUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin) by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.93, ALogP 4.51, HBA 4, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3sncc3C)nc(N)c2cn1
InChIKey: RSWZKYRGQJMXAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 4 mins by LC-MS/SM analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.44, ALogP 3.43, HBA 8, HBD 2, PSA 94.54, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: MBJUGKLBTPBABM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 268.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 282.11
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Br
InChIKey: IBULGXSCMGKCJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.24, ALogP 3.83, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4ccccn4)CC3)C2)cc1
InChIKey: CHRXGGGAWQJTGH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: WNFUOUMYNUFZIX-QFIPXVFZSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.65, ALogP 4.94, HBA 7, HBD 3, PSA 110, QED 0.28
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: COVJCMKSIYVOLF-QXUSSCGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R 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 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 844.1, ALogP 1.97, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCC(F)(F)CC1
InChIKey: YSUUSESRJZNQHW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.23, ALogP 2.32, HBA 4, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NC)n1
InChIKey: XMTRVRBCPHVHAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.5, ALogP 2.59, HBA 7, HBD 2, PSA 109.22, QED 0.64
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: NJIDGIDUENGWER-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-TZIWHRDSSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5cc(Cl)cc(Cl)c5)ncc34)cc2)CC1
InChIKey: CQRPUCKMGGZECX-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 579.58, ALogP 6.24, HBA 7, HBD 2, PSA 69.45, QED 0.27
Compound (SMILES): CC(F)(F)CNCCCN.Cl.Cl
InChIKey: AYWOABDOJFSTOJ-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 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 152.19, ALogP 0.58, HBA 2, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): CCCCCn1nc(-c2cccn2CC)cc1C(=O)NC(C)(C)CO
InChIKey: IWJRFQDTIDHFGV-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 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): O=C1CCOc2ccc(OCCN3CCCCCC3)cc21
InChIKey: KZJOEKCJUWZUDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.38, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: ZRGOIIPZDHQRSP-JYOMAFKJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.53, ALogP 2.43, HBA 7, HBD 2, PSA 131.16, QED 0.66
Compound (SMILES): CCC(=O)N1CCC(n2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)c2)CC1
InChIKey: YCVXAVGISMURRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 489.58, ALogP 3.96, HBA 10, HBD 1, PSA 133.78, QED 0.43
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2F)cs1)NO
InChIKey: OLMNOVFIRQBRRD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: XIGCMMDDAQGAML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 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 = 35.88 nM (pChEMBL 7.449999809265137)
Descriptors: MW 577.63, ALogP 6.81, HBA 7, HBD 2, PSA 102.51, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(Br)cs2)c1
InChIKey: MEKPDUVEBOAYKM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 375.27, ALogP 3.13, HBA 4, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): C[C@H]([C@@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-OPAMFIHVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): CCC(=O)NCCC[C@H](NC(=O)C1(OC)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)c1ccc(-n2cc(F)cn2)nc1
InChIKey: RNLWRWVMDQRHHC-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1298.8 nM (pChEMBL 5.889999866485596)
Descriptors: MW 633.73, ALogP 3.43, HBA 11, HBD 4, PSA 167.87, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to N-terminal human Gal-4 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): C/C=C1\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O
InChIKey: IBCQSCQCHMWVKS-SILLCRNTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 542.09, ALogP 4.88, HBA 10, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)c(F)c1)NC1CC1
InChIKey: IEHGAFHYJSFSOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 519.91, ALogP 5.35, HBA 5, HBD 3, PSA 109, QED 0.3
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)cc1
InChIKey: INELYXFMODQJAT-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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4)c3)c2n1
InChIKey: HJADPZWPTZMOEH-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK3 (781 to end residues) extracted from baculovirus infected in Sf9 cells using Poly(4:1 Glu, Tyr) as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.54, ALogP 3.53, HBA 9, HBD 3, PSA 105.99, QED 0.41
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccc(CC(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ZWRQMNBQZCSCAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 645.14, ALogP 5.34, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccco1)CO2
InChIKey: NCURBOVRPRIUEK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (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 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 301.34, ALogP 2.55, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(CC2CC2)n1
InChIKey: FDECKDNMCRBAGN-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 319.43, ALogP 2.52, HBA 5, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: WYCUPLCASIXUNU-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 660.55, ALogP 5.48, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): O=c1[nH]c2c(c(=O)n1Cc1ccc(C(F)(F)F)cc1)CN(Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: PNWFKFMFPUOMLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.41, ALogP 3.07, HBA 6, HBD 1, PSA 101.24, QED 0.47
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5c4OCCO5)cn2)C3)cn1
InChIKey: JCDGCKSVDCRHJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.51, ALogP 3.39, HBA 7, HBD 0, PSA 59.95, QED 0.61
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C45CC6CC(CC(C6)C4)C5)nc3C)oc12
InChIKey: GYIQCAOGPGLUCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 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 = 131.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 635.78, ALogP 8.74, HBA 6, HBD 2, PSA 93.28, QED 0.19
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WGQZHTUYTXDGTK-LZYBPNLTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 685.2, ALogP 6.13, HBA 7, HBD 5, PSA 140.03, QED 0.06
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: RMEYRICRIFMNLG-QKLQHJQFSA-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: CZUOHPLKNZLNEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.6, ALogP 4.92, HBA 9, HBD 1, PSA 117.07, QED 0.29
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cc3ccccc3o2)cs1)NO
InChIKey: ZOQLZOMTJDQBGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.43, ALogP 3.28, HBA 7, HBD 3, PSA 113.69, QED 0.29
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: GAQRUWQPUKBNTR-RBUKOAKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.56, ALogP 3.4, HBA 10, HBD 1, PSA 90.97, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)C(F)(F)F
InChIKey: VTFWALACVWFKNO-OCJYXSBASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]7-[(3R,4R)-3,4-Dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[3,3,4,4,4-pentafluorobutan-2-yl]-1-(2,4,6-trifluorophenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide from human M2 muscarinic acetylcholine receptor expressed in CHO-S cells in presence of acetylcholine by competitive radioligand binding assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 584.4, ALogP 2.8, HBA 7, HBD 3, PSA 107.69, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-NORQRVGASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)c1
InChIKey: ZCMQEWBFUMSPCT-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.55, ALogP 2.24, HBA 9, HBD 2, PSA 135.94, QED 0.41
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(N3CCCC3)cc2)cs1)NO
InChIKey: KBLCAMIJGLOLHZ-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 418.52, ALogP 3.14, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCGAIOLJBVLGCF-SOFDURNHSA-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 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1645.01
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccsc1
InChIKey: DNDVCLUTWURYRT-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 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: NLIPLKCRCGREDZ-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 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 644.69, ALogP 1.75, HBA 11, HBD 4, PSA 179.5, QED 0.08
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccn(C)c1
InChIKey: FYYHVNLCFQJHAX-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 318.42, ALogP 2.19, HBA 5, HBD 2, PSA 72.08, QED 0.82
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1Cl)n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)n(C)c(=O)n3C)c1=O
InChIKey: YUTUFVFEJDUNRI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.87, ALogP 3.17, HBA 8, HBD 1, PSA 108.23, QED 0.44
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C3CC3)cncc21
InChIKey: YYMDTZROQGNQKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.54, ALogP 2.98, HBA 9, HBD 2, PSA 124.08, QED 0.44
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: BFEBTMFPRJPBTK-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2nnn[nH]2)cc1
InChIKey: GERUGTSENARHNK-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 261.24, ALogP 0.17, HBA 6, HBD 2, PSA 109.86, QED 0.76
Compound (SMILES): COc1cc(-c2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIKey: DJRAKTLQKMVYOK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Binding affinity to N-terminal GST-tagged recombinant full length human PRMT7 extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.46, ALogP 4.49, HBA 8, HBD 2, PSA 104.41, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-CKVNWGBKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: KBFQADVNQGYUNI-JIJIMACASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 921.14, ALogP 4.84, HBA 13, HBD 6, PSA 221.8, QED 0.04
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1CNc1nc(-c2cc(Cl)cs2)c(Nc2ccccc2)s1
InChIKey: NSHASKBILXHBTO-ODLFYWEKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.08, ALogP 7.37, HBA 8, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc(OC)c1O
InChIKey: UCYPYTMZABVFLY-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 = 583.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.61, ALogP 1.79, HBA 9, HBD 4, PSA 191.35, QED 0.32
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cccc21
InChIKey: AFUGKASDRSHPJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.48, ALogP 2.71, HBA 8, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: QKMSQZXTGDFCJW-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 = 208.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38
Compound (SMILES): CCCN(C)Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: CBKBYOZCHKGFTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 491.04, ALogP 4.8, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc([N+](=O)[O-])cc14
InChIKey: BHRDPYMDCSYXLO-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 2.74, HBA 6, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CCC[C@H]1C(=O)O
InChIKey: LJSRWUOUMKHPKL-OIEOKELCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by sodium flux assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.56, ALogP 5.98, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1F
InChIKey: YBQOSQZXYHLLMX-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 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cnn(C(F)F)c4C)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: NBVCDRMVPULLHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 483.43, ALogP 4.2, HBA 7, HBD 0, PSA 81.73, QED 0.31
Compound (SMILES): CCCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: GLDNAEFTKDWQMK-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 401.46, ALogP 3.67, HBA 5, HBD 1, PSA 89.21, QED 0.68
Compound (SMILES): N#Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JOAWKSHTFJRTLH-LICLKQGHSA-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 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)c1ccc(F)cc1
InChIKey: VQEBWILAOGXATO-LZCJLJQNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 274.25, ALogP 2.84, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(Cl)nc4)nc3)n2)cn1
InChIKey: GKUJWLGWPRMIHR-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 = 361.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.02, ALogP 4.6, HBA 8, HBD 0, PSA 75.86, QED 0.32
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(Cl)cc3OC2)cc1C(=O)O
InChIKey: XMEFLDJJTIRLOV-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 361.78, ALogP 3.37, HBA 4, HBD 1, PSA 79.98, QED 0.9
Compound (SMILES): CCc1ccc(C(N)=O)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: XYXADRKHKBUJPO-UONOGXRCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): CC[C@@]1(C)CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ODFAGXOLRJNUJO-IEARMKQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.35, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1nccs1
InChIKey: BWSZCUWFUVRWBT-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 336.46, ALogP 2.7, HBA 6, HBD 2, PSA 80.04, QED 0.73
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(Br)cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: FTRKOGLOMRXUDB-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 549.52, ALogP 5.37, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-CWYAVDRDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)n1
InChIKey: RIUQBCMBJCYXKH-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) in human liver microsomes using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 500.58, ALogP 4.27, HBA 9, HBD 1, PSA 132, QED 0.49
Compound (SMILES): COc1cn([C@@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)C(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XOVZPZMPKFUBTO-SDUXYPNESA-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 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1524.9
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CC(C)(C)C5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: NNUOTNQCRCOYAJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.05, ALogP 4.8, HBA 6, HBD 1, PSA 71.74, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@H](C)O1
InChIKey: ZAOSGNPEASBQMT-CALCHBBNSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: KGAVVKIJLQDWHK-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 552.57, ALogP 5.4, HBA 8, HBD 2, PSA 133.73, QED 0.25
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCCCC2)c1
InChIKey: AKZRNPQMVRHYGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human BuChE (unknown origin) assessed as equilibrium dissociation constant at 0.025 to 100 uM incubated for 60 mins
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.32, ALogP 2.88, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: NZOWSXBPSYLHKR-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 264.3, ALogP 1.62, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: AAGYMQVEIMITQC-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 723.79, ALogP 2.35, HBA 13, HBD 4, PSA 200.98, QED 0.05
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-YJBOKZPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: UFLFYKIRAVUUIB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: KQNSJOWIUBVDRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.49, ALogP 4.42, HBA 4, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: HNRYWAXSLGMIRX-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 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 457.56, ALogP 4.55, HBA 9, HBD 0, PSA 85.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: RWSOJSJHIKUOEJ-VPUKRXIYSA-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 = 237.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 545.97, ALogP 5.2, HBA 5, HBD 2, PSA 101.62, QED 0.18
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27