lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: RDSGXVBXCJPWEO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PXLFCOBHUJBVBM-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 0.0131 nM (pChEMBL 10.880000114440918)
Descriptors: MW 779.95, ALogP -1.23, HBA 9, HBD 15, PSA 361.2, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC)n2)ccc1N(C)CCN(C)C
InChIKey: MXXJXRACSRJBKS-OHUMZHCVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.03, ALogP 2.56, HBA 10, HBD 2, PSA 110.31, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1OC
InChIKey: UWCNYUKPPQGNMZ-LZYBPNLTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.36, ALogP 2.13, HBA 5, HBD 2, PSA 82.01, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NJDDZEHHBDDDSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 553.67, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: KUOHKJIOVPXKOP-AWWHSMTCSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 989.04, ALogP 6.71, HBA 12, HBD 4, PSA 186.24, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)OCc2ccccc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: WOLATEJXXTXCRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 468.52, ALogP 5.11, HBA 7, HBD 4, PSA 131.26, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2c2ccccc2)cc1
InChIKey: YGEHSDZIGZIGQT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 596.53, ALogP 8.18, HBA 4, HBD 1, PSA 71, QED 0.25
Compound (SMILES): O=Cc1ccc(-c2ccccc2SC(F)F)cc1
InChIKey: YOKBHHYWALDCAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.3, ALogP 4.48, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(O)cc2)cc1
InChIKey: LQHCEEIJRIFWQB-YBEGLDIGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.37, ALogP 1.95, HBA 5, HBD 3, PSA 107.86, QED 0.59
Compound (SMILES): CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCO)c4)c4ccccc43)cn12
InChIKey: IUKHJIFDCUDQLF-URLMMPGGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 623.76, ALogP 6.48, HBA 9, HBD 3, PSA 127.83, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: NVEDVSYBYUPERP-VHEBQXMUSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 358.52, ALogP 6.36, HBA 2, HBD 1, PSA 54.37, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: CBMGZXHASOIHSW-YOEHRIQHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.88, ALogP 3.51, HBA 7, HBD 3, PSA 113.83, QED 0.5
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: HRMZYZYVRKSGFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 3278 nM (pChEMBL 5.480000019073486)
Descriptors: MW 482.49, ALogP 5.45, HBA 4, HBD 2, PSA 75.18, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: IIFSGFVQORZFIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.61, ALogP 3.47, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): N#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C(Cl)=CB(O)O3)n1
InChIKey: XCDAKHWMORDIRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.63
Compound (SMILES): COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(COCCOCCOCCOCCOCCOCCO)c4)sc4c3CCC(C)(C)C4)cc2C)cc1
InChIKey: XZSNQJRPBQAUAH-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 875.09, ALogP 7.24, HBA 12, HBD 3, PSA 160.11, QED 0.04
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc2ccccc2c1
InChIKey: KHOBQOVMBDPOCW-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.53, ALogP 3.98, HBA 5, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): Clc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: IVGOQWHFCWNXEF-GEDNVKPRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.76, ALogP 6.86, HBA 3, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccc(F)c2)c2cc(F)ccc12
InChIKey: XITUIWBPYHWGOL-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.39, ALogP 4.14, HBA 6, HBD 2, PSA 84.31, QED 0.48
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(F)cn3)cccc2-c2c(O)ccc(C)c21
InChIKey: QXHXYCKSNIBVLF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 377.42, ALogP 4.77, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: SHYWOOQEZIIEIV-FQNRMIAFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.54, ALogP 1.93, HBA 5, HBD 3, PSA 127.59, QED 0.6
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C)c3)n2)c1Cl
InChIKey: LXWCNGJWJAULSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 473.32, ALogP 4.48, HBA 10, HBD 2, PSA 111.9, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc12
InChIKey: JCNSBZXEZZGTJU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 83.65 nM (pChEMBL 7.079999923706055)
Descriptors: MW 785.86, ALogP 4.27, HBA 10, HBD 5, PSA 200.8, QED 0.08
Compound (SMILES): CC(C)Oc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: OLNDVOWJNIFNNC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1O
InChIKey: JOOJLNXKDJMSMX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 24.98 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.83, ALogP 2.18, HBA 5, HBD 3, PSA 119.83, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4ccc(N)nc4)ccc32)c1
InChIKey: XLVWAFHBHGOQNH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.37, ALogP 3.3, HBA 6, HBD 1, PSA 83.28, QED 0.61
Compound (SMILES): CCOC(=O)[C@H](CS)N(CC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)C(C)=O
InChIKey: XFXJBASANHUCQJ-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 560.65, ALogP 2.21, HBA 10, HBD 3, PSA 136.16, QED 0.18
Compound (SMILES): [11CH3]Oc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
InChIKey: IFMQODYDAUKKEN-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 407.49, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(Cl)n1
InChIKey: YQJQKYLKEADJLB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.85, ALogP 3.98, HBA 7, HBD 3, PSA 105.99, QED 0.32
Compound (SMILES): CC1=C(C(=O)O[C@@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-GOTSBHOMSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C(C)(C)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: YKUWUGHPGADOEB-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 484.52, ALogP 5.98, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CCC(CC)CNC1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: JLZBHJGZPHUQKG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 506.62, ALogP 6.83, HBA 5, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)c1
InChIKey: UAYVZHLRDFXTFC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.88, ALogP 6.02, HBA 2, HBD 1, PSA 28.26, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc(CN(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: OBAQLSSSQKPYLE-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.57, ALogP 4.59, HBA 9, HBD 2, PSA 125.3, QED 0.3
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1cc2c(-c3ccncc3)n[nH]c2cc1F
InChIKey: OTMQGKWANOLONK-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.43, ALogP 5.13, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2c(F)cc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2n1
InChIKey: BZSGFJXBDPQPNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 595.7, ALogP 4.36, HBA 9, HBD 2, PSA 101.1, QED 0.28
Compound (SMILES): O=C(Nc1cc(-n2ccnc2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1
InChIKey: ZWIFYYZTBNJIMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 472.43, ALogP 4.59, HBA 6, HBD 1, PSA 77.11, QED 0.39
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)cc2F)c1)O[C@H]1CN2CCC1CC2
InChIKey: RGLMNOQSTPQDEF-SVBPBHIXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.56, ALogP 5.01, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCOCC1)C2
InChIKey: CTRXOLVKJBOGRK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 451.5, ALogP 4.07, HBA 6, HBD 0, PSA 77.69, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nc2ccc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2c(=O)[nH]1
InChIKey: CEKQSQDHGDRKND-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.39, ALogP 6.09, HBA 6, HBD 3, PSA 105.34, QED 0.25
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nc3ccccc3n2CCc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: LRHHBSQSPAIULE-BJKOFHAPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 6.01, HBA 4, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): Cn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
InChIKey: LIEUQFMVFKJKHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to wild type human partial length JAK3 (I781 to S1124 residues) expressed in mammalian expression system by Kinomescan binding assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.19, ALogP 3.68, HBA 4, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: GYAMADYYIZTRHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.37, ALogP 0.87, HBA 5, HBD 2, PSA 134.84, QED 0.75
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)CCc1cn(CCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H]3NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(C)=O)CSCCC(=O)N4CN5CN(C4)C(=O)CCSC[C@H](NC3=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(N)=O)CSCCC5=O)nn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: DHWBNDYWMPMCQQ-IJSIWUGASA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Agonist activity at human Nectin-4 expressed in Jurkat T cells co-expressing response element driven luciferase reporter gene assessed as luminescence measured after 6 hrs by HT1376/CD137 reporter co-culture assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 4784.67
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc(OC)c(OC)c3)ccc2c1
InChIKey: PWTWRQYQTOUEAK-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.45, ALogP 3.83, HBA 6, HBD 1, PSA 92.37, QED 0.28
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2ccccc2n1
InChIKey: JUAREYAJUMHKBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 231.44 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.58, ALogP 5.06, HBA 8, HBD 1, PSA 79.82, QED 0.4
Compound (SMILES): O=C(NCC1CCC(C(=O)O)CC1)c1c(Cc2ccc(F)cc2)sc2c1CCOC2
InChIKey: KMIWRSUGMHLKAW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.53, ALogP 4.17, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)ccc1-c1cccc(F)c1
InChIKey: QXWLVXHXXLUJHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 474.41, ALogP 4.24, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: SYMMGQMCJOZALT-BTYIYWSLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 60.64 nM (pChEMBL 7.21999979019165)
Descriptors: MW 557.44, ALogP 4.9, HBA 8, HBD 3, PSA 144.05, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCN(c4ncccc4C#N)CC3)CC2)cc1
InChIKey: VFLXXFOMEUTAEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.56, ALogP 2.3, HBA 7, HBD 0, PSA 58.87, QED 0.68
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: DKOZRJREUJLVBM-YBFXNURJSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 354.39, ALogP 4.05, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): Fc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: LQTGHMBQDOQFCW-XCVCLJGOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 362.33, ALogP 5.62, HBA 3, HBD 1, PSA 38.06, QED 0.6
Compound (SMILES): N#Cc1ccc(S[C@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1Cl
InChIKey: RXISTOYAZFSXTN-OBJCFNGXSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human C-terminal domain of Galectin-9 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.9, ALogP 2.66, HBA 9, HBD 3, PSA 124.42, QED 0.45
Compound (SMILES): CC(C)CNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc2c1ncn2C
InChIKey: VMIBPDLWNVDJIU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 33260 nM (pChEMBL 4.480000019073486)
Descriptors: MW 458.59, ALogP 2.11, HBA 9, HBD 2, PSA 108.28, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(C(=O)O)cc1
InChIKey: PMWAUQGMHPAEJN-SFHVURJKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 552.67, ALogP 6.15, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: VDPVDEYEWFMRAG-QKLXZVGWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 655.77, ALogP 3.84, HBA 7, HBD 2, PSA 124.7, QED 0.29
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc(O)c(O)cc2[C@@H](c2ccc(F)cc2)N1
InChIKey: MMSMAYYGCMYOPA-SIKLNZKXSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.42, ALogP 3.3, HBA 4, HBD 4, PSA 81.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: QNIUIUVGJVSLGY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 596.47, ALogP 5.82, HBA 8, HBD 3, PSA 117.81, QED 0.16
Compound (SMILES): Cc1cc(N)c(S(N)(=O)=O)cc1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: RLCJNRRDMJQHSR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 359.33, ALogP 1.89, HBA 4, HBD 3, PSA 115.28, QED 0.57
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cnc(OC)c3Cl)cc2F)c1=O
InChIKey: FJYNLQXYLQBCRQ-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 548.88, ALogP 3.03, HBA 10, HBD 2, PSA 133.39, QED 0.41
Compound (SMILES): O=C(NC(CSCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: KYYZOTUVRQFMLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.96, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)c(C(F)(F)F)c3OCC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: PGTYNOOBXPDJNC-QWHCGFSZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 2.031 nM (pChEMBL 8.6899995803833)
Descriptors: MW 599.92, ALogP 3.53, HBA 8, HBD 1, PSA 109.88, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc3c(c2-c2ccccc2)C(=O)NC3=O)cc1C
InChIKey: NJFMHTHIHYOFGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 317.35, ALogP 3.04, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): N[C@@H]1C[C@@H]1c1c(F)ccc(F)c1OCc1ccccc1
InChIKey: SCMWXKHXXPFGGO-SMDDNHRTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: VNOUKGOBWQZPOV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.56, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCNC(=O)C(O)C(O)NCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: LZXKISAMAIKCHU-JLTGMVMASA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 914.76, ALogP 4.1, HBA 10, HBD 6, PSA 180.41, QED 0.08
Compound (SMILES): C[C@@H]1COCCN1c1nc(C(C)(C)C#N)c2[nH]nc(-c3ccn[nH]3)c2n1
InChIKey: GTBPKBHPMAWGEF-SNVBAGLBSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human FLAG-tagged ATR/c-Myc-tagged ATRIP expressed in mammalian expression system using p53 as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.4, ALogP 1.77, HBA 7, HBD 2, PSA 119.4, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)CF)CC3)c2)nc1
InChIKey: NYBJZNNMOLQLJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 632.7, ALogP 5.95, HBA 8, HBD 4, PSA 141.24, QED 0.16
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cncc(C#N)c1
InChIKey: IQSQZEQNCMFYHX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 32.53 nM (pChEMBL 7.489999771118164)
Descriptors: MW 582.06, ALogP 5.42, HBA 9, HBD 3, PSA 133.41, QED 0.19
Compound (SMILES): C#CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2cccs2)C1
InChIKey: DQABYHMQIZTQLO-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.34, ALogP 3.02, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C(C)C)cc1
InChIKey: UNDGXWYNAHMYMG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.68, ALogP 5.35, HBA 8, HBD 1, PSA 103.18, QED 0.35
Compound (SMILES): CCC(C)(O)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: FSGGSMODQNOVOP-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 322.41, ALogP 3.31, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(Br)cc3)C2=O)cc1
InChIKey: ARXRHXYOFUPAEA-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 508.39, ALogP 5.63, HBA 3, HBD 2, PSA 75.43, QED 0.35
Compound (SMILES): Brc1ccc(NN=C2C(c3ccccc3)=NN=C2c2ccccc2)cc1
InChIKey: AUQRILVJPSRDLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 403.28, ALogP 5.12, HBA 4, HBD 1, PSA 49.11, QED 0.6
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: FUWNRRAIDXLPKG-IIGFPRLYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCCCN(C)C)cc2c1=O
InChIKey: GPKGQGOPSCZLIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 3.7, HBA 6, HBD 0, PSA 60.77, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCC(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: ARVCEYIICUOCKC-XKXZFCBOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 916.06, ALogP 3.75, HBA 13, HBD 3, PSA 201.22, QED 0.12
Compound (SMILES): N#Cc1ccc(/C=C/CN(CCCC(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: XLRSXPKNXWBDIP-MDTUMQPQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.52, ALogP 0.78, HBA 11, HBD 4, PSA 183.64, QED 0.31
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(F)cc21)c1ccccc1O
InChIKey: MCKOVZZCGOMMIB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 383.26, ALogP 1.94, HBA 5, HBD 3, PSA 104.19, QED 0.46
Compound (SMILES): COC(=O)c1ccc(COc2cccc([C@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1
InChIKey: NGFTUHBZDQTYRM-WUFINQPMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.6, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIKey: VZVHADBOZDFZGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.52, ALogP 3.64, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): c1ccc(-c2cnnc(Cc3c[nH]c4ccccc34)n2)cc1
InChIKey: VLJYSDGHIMMOPV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 286.34, ALogP 3.61, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cccc(Cn2ccc3c(N4CCC(F)(F)CC4)nc4ccccc4c32)c1
InChIKey: YELDFRSNQMJKNL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.46, ALogP 5.48, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): C[C@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCCNC4=O
InChIKey: FZOZXZULMJSKFW-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.38, ALogP 1.78, HBA 7, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCC(=O)N(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: XEMWGCFJEPNZJA-XZOQPEGZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 647.81, ALogP 6.33, HBA 8, HBD 0, PSA 116.28, QED 0.34
Compound (SMILES): Cc1c(O)cccc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: XFFSYXUNFMLWAI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)N2CCC2)cc1)C(=O)c1csc2ccccc12
InChIKey: CKHJLQWMZRCXKO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 583.18, ALogP 6.62, HBA 5, HBD 0, PSA 66.92, QED 0.2
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCOCC1.[I-]
InChIKey: RIBKSBGLUXMRSM-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 324.44, ALogP 3.71, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1
InChIKey: FUWHSMDMCIMHEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 3.61, HBA 6, HBD 3, PSA 105.92, QED 0.38
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(CCl)cc4)C3)cc2)C1
InChIKey: KFUDXHOPBLZDMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 3.9, HBA 5, HBD 0, PSA 51.13, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nnc(Cc4c[nH]c5ccccc45)nc3-c3ccccc3)cc2)CC1=O
InChIKey: IQMQLDYJSJCZAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 502.58, ALogP 4.19, HBA 5, HBD 1, PSA 95.08, QED 0.39
Compound (SMILES): CC1(N)CCN(Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1
InChIKey: DBMRETDBROLHGL-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.34, ALogP 3.25, HBA 7, HBD 3, PSA 91.71, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: XGGPMDVLGJQXOK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.35, ALogP 3.93, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccccc1
InChIKey: ZXWVKIBFYOVNCI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.46, ALogP 3.54, HBA 3, HBD 2, PSA 60.05, QED 0.72
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: USDIWPLUTOPNPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.36, ALogP 3.17, HBA 3, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCCC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: VVBWFWNLZZIYSK-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.46, ALogP 5.16, HBA 6, HBD 1, PSA 60.04, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(C(=N)N)c3)c2)CC1
InChIKey: JFMRSUSVFPNDAU-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 646.82, ALogP 2.9, HBA 6, HBD 7, PSA 207.35, QED 0.13