lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: XVERARALPOVGNI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 425.49, ALogP 4.57, HBA 6, HBD 2, PSA 103.02, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(CC)cc4)cn3c2)cc1
InChIKey: KMAWWEPFMKSFCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.53, ALogP 5.72, HBA 4, HBD 1, PSA 63.83, QED 0.36
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: GKQSHKLDFZHZNL-BBRMVZONSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 658.69, ALogP 5.02, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCC(=O)Nc2ccccc2-c2c[nH]c1n2
InChIKey: QKBAODLIXZYQRL-JTPHSUOKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 502.97, ALogP 4.09, HBA 7, HBD 3, PSA 130.48, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@H]3CCCN3C)cc2c1
InChIKey: FYMCVLGQQUJCDI-KJWPAHLWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.66, ALogP 2.11, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(C(C)C)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: WTWWWXWSRIXURG-RUZDIDTESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 497.52, ALogP 4.92, HBA 6, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(OCc3c(Cl)cccc3C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: ILGQRKGGQRCBNB-LJAQVGFWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 674.13, ALogP 5.8, HBA 6, HBD 0, PSA 97.82, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(C)C)cc2)c1C
InChIKey: SBTYGSXWOHLGNW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.41, ALogP 4.52, HBA 2, HBD 1, PSA 42.09, QED 0.82
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cccc(C)c1C(=O)N2
InChIKey: YBNJUTYGIPXJTL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 459.55, ALogP 3.62, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OFTCQOAUGKRHIY-GKXKVECMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 678.8, ALogP -1.55, HBA 8, HBD 13, PSA 316.23, QED 0.04
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C#N)c1F
InChIKey: RYCWXYAGBWAQJN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.25, ALogP 2.8, HBA 3, HBD 1, PSA 66.02, QED 0.9
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)NC2CCC2)nn1CC(C)C
InChIKey: NZXGOPAQGRBHOB-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 518.66, ALogP 4.62, HBA 6, HBD 2, PSA 94.48, QED 0.36
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccs1
InChIKey: OAYCFCHPFJISBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 347.35, ALogP 2.77, HBA 7, HBD 2, PSA 116.27, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(C)cc(C(=O)O)c1C
InChIKey: UTVAQKWEKCHEIW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCOc2ccc(C)cc2C(=O)N1C
InChIKey: JNVKHGCTAKXYOJ-RXVVDRJESA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.61, ALogP 3.02, HBA 8, HBD 1, PSA 92.23, QED 0.61
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)O)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: DFSUFCXGSMOZJI-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.93, ALogP 4.85, HBA 7, HBD 1, PSA 105.84, QED 0.33
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: KMGCHRZYUHAAJS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 368.43, ALogP 2.11, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cc(F)ccc3F)CC2)n[nH]1
InChIKey: ASVZQYIAFUSIAY-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 74.07, QED 0.57
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(F)(F)F)cc1
InChIKey: KXBKTRIYEOEIHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 268.23, ALogP 3.79, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): CCCCNC(=O)C([C@H]1O[C@@H]1c1ccccc1)N(C(=O)c1ccc(I)cc1)C(C)(C)C
InChIKey: HEPKYIMUGSVNBR-HRUVVLKGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Phe-Arg-MCA as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by fluorimetric analysis
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 534.44, ALogP 4.96, HBA 3, HBD 1, PSA 61.94, QED 0.3
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc4cnccc4c3)oc2c1
InChIKey: SXPUWTMMNRXPPS-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): CC1CCCN1c1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F
InChIKey: KGOIBABWCFAULY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.36, ALogP 3.33, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): Cc1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1S(N)(=O)=O
InChIKey: OMFZBYYCPKSMSA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.57, ALogP 4, HBA 8, HBD 2, PSA 121.36, QED 0.54
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: LHHNIQXANKPEGB-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 475.59, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): C=C[C@]1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC#N)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@H]21
InChIKey: HCQOSYRVXJTXHX-RGOVMONESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.59, ALogP 5.08, HBA 3, HBD 2, PSA 64.25, QED 0.67
Compound (SMILES): Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: BEIVSSVOAYGNSA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.15, ALogP 3.57, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2n1)NO
InChIKey: QMKQQRSNQKDANL-XCVCLJGOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.32, ALogP 3.45, HBA 6, HBD 2, PSA 114.59, QED 0.31
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1
InChIKey: UKRAFBUIXXPTFI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.46, ALogP 3.1, HBA 5, HBD 2, PSA 107.24, QED 0.8
Compound (SMILES): COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: PWKJPMXBHGYCNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 554.58, ALogP 2.59, HBA 9, HBD 2, PSA 157.18, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc3[nH]c4ccccc4c3c(C=O)c21
InChIKey: XGYBLMVBSSQZRI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells assessed as induction of CYP1A1 expression after 24 hrs by ethoxyresorufin-O-deethylase assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 298.35, ALogP 4.78, HBA 2, HBD 1, PSA 37.79, QED 0.44
Compound (SMILES): CCC(=O)CCCCCC(OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)o1
InChIKey: SGSAQXBZWRXSOB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.56, ALogP 7.08, HBA 5, HBD 0, PSA 65.22, QED 0.22
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1F
InChIKey: OVAAGWFAUDJCKW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.47, ALogP 3.85, HBA 6, HBD 1, PSA 70.41, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3ccccc32)N1
InChIKey: WHIVUUFIGSWFFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 43.41 nM (pChEMBL 7.360000133514404)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: DHHJVKCNCRIXRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.52, ALogP 5.92, HBA 3, HBD 3, PSA 82.8, QED 0.18
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: WWNICNOCLLDQAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 118.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 702.81, ALogP 6.27, HBA 7, HBD 2, PSA 145.16, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: FVKDIKUTAQWUAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): O=C1CC(c2ccc(-c3nnc(-c4ccccc4Cl)o3)cc2)Oc2ccccc21
InChIKey: RKGMKFWNZIKNNL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.84, ALogP 5.76, HBA 5, HBD 0, PSA 65.22, QED 0.44
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1CCN(C)CC1
InChIKey: IZRPPNZBEQVGAQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.53, ALogP 3.61, HBA 7, HBD 2, PSA 76.63, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCN1CCc2nc[nH]c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: BIIQDJBXWCGTLZ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 442.63, ALogP 4.56, HBA 3, HBD 1, PSA 39.04, QED 0.41
Compound (SMILES): CCCNC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: RTSILOMELSWSJC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1
InChIKey: VMUZFSZBQDZDTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 405.33, ALogP 4.13, HBA 5, HBD 0, PSA 64.85, QED 0.44
Compound (SMILES): CCN(CC)CCCNc1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)C)cc1)CC2
InChIKey: KCHICHDEOJGPNE-HIXSDJFHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.64, ALogP 6.99, HBA 3, HBD 1, PSA 28.16, QED 0.37
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](C(=O)O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: XUVGXIRFSMZJHA-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 625.12, ALogP 7.02, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): CNS(=O)(=O)c1cc(N2CCOc3ccc(CN(C)C)cc32)cnc1OC
InChIKey: OLGZHSSFXQKOJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.48, ALogP 1.59, HBA 7, HBD 1, PSA 84, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc(C)c1O
InChIKey: RMKFZDUUJFWPFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.4, ALogP 4.33, HBA 6, HBD 2, PSA 86.24, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccn2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12
InChIKey: UUGDRCKBDVEWQG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.79, ALogP 3.71, HBA 6, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): CONC(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: HBECBMVZZAFGQI-MOPGFXCFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 313.44, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccn(C2CCCC2)n1)c1cc(Br)cc(Cl)c1O
InChIKey: XDCWMSIPCXCWPV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.72, ALogP 3.92, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1CC
InChIKey: CQMOVLILPICCQB-RTBURBONSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.91, ALogP 4.75, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
InChIKey: GBJJCDCEJASLBJ-QFIPXVFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 510.54, ALogP 5.74, HBA 5, HBD 1, PSA 84.84, QED 0.37
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: VPHWJWWRIXCKKS-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccnc1
InChIKey: XTLJKNFJQWLWOY-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 582.1, ALogP 7.18, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
InChIKey: LMYHLCLZWOIUDH-QATBIIFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x10^9 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), pH 7.5, 50 mM NaCl, 2 mM EDTA (Ethylenediaminetetraacetic acid) and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 g) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at -80Â° C. after protein concentration determination.Membranes (2 ug/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, Perkin elmer or American Radiolabeled Chemicals) diluted in assay buffer (50 mM HEPES, pH7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid free BSA (bovine serum albumin), 1 mM NaF) were added to the compound plates (384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto 384-well Millipore FB filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding. The IC50 is defined as the concentration of competing ligand needed to reduce specific binding by 50%.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.56, ALogP 4.67, HBA 5, HBD 3, PSA 102.01, QED 0.38
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCCF)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: CYYYGWYBNAEQSU-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.02, ALogP 3.78, HBA 8, HBD 2, PSA 132.28, QED 0.29
Compound (SMILES): c1cc2c3c(c1)CNCCN3CCC2
InChIKey: BBFXEOWPELWKIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 188.27, ALogP 1.54, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c(-c4ccc([N+](=O)[O-])cc4)n3)CCCC2)cc1
InChIKey: XTXFRHYQDCPOOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.44, ALogP 3.55, HBA 6, HBD 4, PSA 150.25, QED 0.26
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NO)c(=O)c3ccccc32)cc1OC
InChIKey: ZGGAALVMIBGIER-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 13578 nM (pChEMBL 4.869999885559082)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 89.79, QED 0.54
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2(C)C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: OGMPLWQAYYZFDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.45, ALogP 3.42, HBA 6, HBD 1, PSA 76.16, QED 0.76
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(N3CCCC3CO)c2s1
InChIKey: CQVGVNLYAXDBKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 373.51, ALogP 2.92, HBA 8, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccc(F)cc4)c3c2)c2cc[nH]c(=O)c21
InChIKey: NUBWHKXUTYMYPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 464.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.89, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)C)C(=O)N[C@@H](CC(F)(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: FOBANMWDMXKVPX-UFYCRDLUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 653.05, ALogP 2.64, HBA 7, HBD 6, PSA 200.23, QED 0.16
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(S(C)(=O)=O)n1
InChIKey: HCSVBNXMCYZZGD-POURPWNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 662.58, ALogP 4.93, HBA 9, HBD 1, PSA 111.08, QED 0.24
Compound (SMILES): CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: LUXIWVHOAHXZNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.52, ALogP 1.31, HBA 6, HBD 3, PSA 105.47, QED 0.59
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)s1
InChIKey: HXSQQWUVRASUGA-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of recombinant human biotinylated VEGF-165A expressed in HEK293 cells binding to immobilized recombinant full length human FC-tagged NRP1 (chimera active) expressed in HEK293 cells using TMB as substrate incubated for 2 hrs followed by substrate addition by competitive ELISA
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 436.57, ALogP 4.39, HBA 8, HBD 1, PSA 85.59, QED 0.43
Compound (SMILES): NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: MBVQFOBJPKXUNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 267.29, ALogP 1.37, HBA 4, HBD 2, PSA 88.84, QED 0.88
Compound (SMILES): CC(C)c1ccc(-c2cc(F)c(-n3nnc4c3C(=O)c3ccccc3C4=O)c(F)c2)cc1
InChIKey: USJVGTVLGYDGSX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.43, ALogP 5.11, HBA 5, HBD 0, PSA 64.85, QED 0.4
Compound (SMILES): C=C[C@H](C)c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXKWIGGELSTRMR-INIZCTEOSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 367.5, ALogP 2.43, HBA 6, HBD 1, PSA 53.4, QED 0.8
Compound (SMILES): CN(C)c1ccccc1-c1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: UPRWNIDUJQIHLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.33, ALogP 0.11, HBA 8, HBD 0, PSA 85.91, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)NC1=O)c1cc-2ccn1
InChIKey: DWVWVQNABWFZBL-LLGJFJITSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 598.05, ALogP 6.81, HBA 5, HBD 3, PSA 112.66, QED 0.29
Compound (SMILES): CN(C)C(=O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIKey: OVGYYTOBKPYMPE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 327.86, ALogP 3.4, HBA 5, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCCNC(=S)CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: NQGRIGHVWONWGX-JADSYQMUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 738.91, ALogP 5.15, HBA 8, HBD 6, PSA 172.91, QED 0.05
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(/C=C/C(=O)OC)cc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: UVAZPRVZPNIFPX-JLXBFWJWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.79, ALogP 6.16, HBA 6, HBD 2, PSA 100.73, QED 0.16
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: CWZXUVBWSQHAQX-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.77, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O
InChIKey: MOCCCNQSZJLIKX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 683.69, ALogP 7.65, HBA 6, HBD 0, PSA 81.08, QED 0.18
Compound (SMILES): O=C(N[C@@H](CSCc1cc(=O)oc2cc(O)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: TZLYIRRLSAYOFA-DEOSSOPVSA-N
Target: Sialin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA2
Assay: Inhibition of human recombinant-Sialin expressed in HEK293 cells assessed as reduction in [3H]Neu5Ac uptake at 30 to 300 uM incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 517.56, ALogP 4.72, HBA 7, HBD 3, PSA 126.07, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(N)c(Oc3ccc(C(=O)Nc4ccccc4)cc3)n2)cn1
InChIKey: PYIBJGHLGTVZLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.42, ALogP 3.5, HBA 7, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1
InChIKey: HTAPIMRLIHBYTM-WOJBJXKFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 620.7, ALogP 3.03, HBA 8, HBD 2, PSA 167.82, QED 0.27
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2cccs2)C1
InChIKey: ZXVKQUORIGSESV-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 257.4, ALogP 3.83, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2COCC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: LFPIOOYGMXHBRI-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 447.47, ALogP 2.86, HBA 8, HBD 0, PSA 90.96, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(CCCCN(C)Cc1ccccc1)OC2=O
InChIKey: BFOLHWGNFSYYKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.46, ALogP 4.22, HBA 5, HBD 0, PSA 48, QED 0.49
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1CCc1ccccc1
InChIKey: CUSWRYUULFULAK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 348.43, ALogP 3.46, HBA 5, HBD 0, PSA 44, QED 0.57
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2cccc(C(F)(F)F)c2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: FQEVROYETXSXEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.52, ALogP 6.94, HBA 3, HBD 3, PSA 82.8, QED 0.1
Compound (SMILES): Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC3CCCCC3)C3CCOCC3)ccc12
InChIKey: LPSWZZASPZFANL-LOSJGSFVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 493.65, ALogP 3.14, HBA 6, HBD 3, PSA 109.58, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2cccc(F)c2)n1
InChIKey: YYBYVKHZRNXMLI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.46, ALogP 3.9, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: QWEBSYDRFXZQMF-GHIUXRNCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 102.98 nM (pChEMBL 6.989999771118164)
Descriptors: MW 514.62, ALogP 0.73, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: CKMLIPFTCSPGGM-UZWMFBFFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 507.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 548.69, ALogP 4.19, HBA 8, HBD 2, PSA 85.99, QED 0.24
Compound (SMILES): Nc1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: VBYZFOKALNOFPV-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation incubated for 3 days by thioflavin T based fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 260.25, ALogP 1.64, HBA 5, HBD 5, PSA 115.81, QED 0.42
Compound (SMILES): Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIKey: GDZNVPWDBYHIJL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.89, ALogP 3.85, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3c(NCC(C)C)nccn23)ccc1C(=O)NC1CC1
InChIKey: PVHCHYPHQLKTTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.47, ALogP 3.66, HBA 5, HBD 2, PSA 71.32, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccnc(N)c3)nc2c1N[C@H]1CC[C@H](CN2CCCCC2)CC1
InChIKey: WMMSBMCEQSSTDV-XUTJKUGGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 488.64, ALogP 4.91, HBA 8, HBD 2, PSA 106.26, QED 0.45
Compound (SMILES): CCCCCCC[C@H]1[C@H](/C(=C/C=C/C(=O)O)CO)[C@@H](/C=C/C(=O)O)C(COC(C)=O)=C[C@H]1CCCCCCC
InChIKey: YWKMKHYQKKHVRS-RSDRSIFPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after every 30 secs for 10 mins by photometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.75, ALogP 6.88, HBA 5, HBD 3, PSA 121.13, QED 0.05
Compound (SMILES): O=C(Cc1ccc(Nc2nccc(NC3CCCC3)n2)cc1)NC1CCCCC1
InChIKey: RIZUAVMTLJDZPO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) after 1 hr in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 393.54, ALogP 4.57, HBA 5, HBD 3, PSA 78.94, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QFDKGMCHXMRSPL-DUGSHLAESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 990.18, ALogP -2.09, HBA 11, HBD 18, PSA 439.41, QED 0.02
Compound (SMILES): COC(=O)C1=Cc2ccc(OC)cc2OC(=O)C1
InChIKey: WAAJRGDCTPVMQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CCC[C@@]12C=C(C#N)C(=O)[C@H](C)[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc(C4CC4)c3)nc12
InChIKey: FWKSAZKIHQOSIJ-IEEYFSLBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.6, ALogP 6.49, HBA 5, HBD 0, PSA 79.53, QED 0.41
Compound (SMILES): CN1CCN(Cc2cnc(NC(=O)/C(=N/N3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
InChIKey: FETSDWZQMXCKMK-HPNDGRJYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.69, ALogP 2.27, HBA 9, HBD 1, PSA 98.21, QED 0.54