lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CC(=N)Nc1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: ZXZVTIFAVGSIRR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant N-terminal His-tagged human iNOS expressed in Escherichia coli using L-arginine as substrate preincubated for 15 mins followed by NADPH addition and measured after 20 mins by OPA/NAC reagent based HPLC-fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.3, ALogP 3.49, HBA 2, HBD 3, PSA 64.98, QED 0.59
Compound (SMILES): CNC(=O)c1nccc2c(OC(C)C)cc(N3CCOCC3)nc12
InChIKey: MXDPNUMEAGHJMO-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 330.39, ALogP 1.61, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CRVXLQKAPLCTCE-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 588.72, ALogP 6.95, HBA 5, HBD 1, PSA 54.82, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIKey: JSKQQIFZKYSBGY-OYVZEWTCSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 631.09, ALogP 4.95, HBA 11, HBD 3, PSA 162.25, QED 0.2
Compound (SMILES): CNC(=O)c1cccn(Cc2ccccc2)c1=O
InChIKey: FPNFBPWMDHIOEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIKey: ZTLZATIRMPQDDE-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 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cn2)c1C
InChIKey: FNUSTFZUGSYHQN-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 326.32, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): CNCCCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n(C(C)c2ccccn2)c(=O)n1C
InChIKey: UHXICNQEYQYKEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.58, ALogP 4.15, HBA 9, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIKey: ZDBDILFMVHVHPE-GOSISDBHSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.52, ALogP 5.36, HBA 6, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CN6CCN(CC(=O)NCc7nc8ccc(-c9nc%10ccc(N%11CCN(C)CC%11)cc%10[nH]9)cc8[nH]7)CC6)[nH]c5c4)[nH]c3c2)CC1
InChIKey: FLHMLQITDXOXFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 889.09, ALogP 3.58, HBA 12, HBD 6, PSA 192.36, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4ccc(O)cc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: WRSQALMYGAXWHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 534.02, ALogP 5.56, HBA 6, HBD 2, PSA 82.76, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cn(C2CCCC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: RWBIWQQGKHMDCL-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.72, ALogP 3.92, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@H]1C(F)(F)F)C2
InChIKey: GUBOXFWNNXSQNH-RKTXRCNFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.43, ALogP 2.07, HBA 7, HBD 1, PSA 90.45, QED 0.7
Compound (SMILES): COc1cccc(-c2ccc(/C=N/N3CC(=O)N(CCC4CCN(Cc5ccccc5)CC4)C3=O)o2)c1
InChIKey: SFYPGJPJPBPDJR-NDZAJKAJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.6, ALogP 4.86, HBA 6, HBD 0, PSA 78.59, QED 0.31
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(C)C)cc1
InChIKey: GLCGOAOIPMFIAU-XDJHFCHBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.57, ALogP 4.3, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccc(F)c(F)c1
InChIKey: ZRRHFNYFYYQRPE-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 243.23, ALogP 1.53, HBA 3, HBD 1, PSA 37.38, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)c1
InChIKey: NYDMGADBJMDWJN-HSZRJFAPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.59, ALogP 3.05, HBA 4, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=O)N1c1ccccc1F
InChIKey: YTCVHZUGAOACSA-JTHBVZDNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.43, ALogP 4.93, HBA 2, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2c(F)cccn12
InChIKey: FGEAKGKYBVSAPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.52, ALogP 2.85, HBA 8, HBD 0, PSA 58.67, QED 0.44
Compound (SMILES): CC(C)N1CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CC1
InChIKey: ICGCUTWXDZTTCO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.65, ALogP 4.97, HBA 9, HBD 1, PSA 80.57, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIKey: IPMKACLQKVBVRU-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3nsc(N4CCOCC4)c3n2)cc1OC
InChIKey: OEXSHZKDTHGVQA-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 357.44, ALogP 3.21, HBA 7, HBD 0, PSA 56.71, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nnc3c(Cl)cccn23)c1)c1cccc(Cl)c1
InChIKey: BSPFNTNHVPLDLH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Binding affinity to recombinant human Smo receptor assessed as dissociation constant at equilibrium by SPR analysis
Measurement: Kd = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.68, ALogP 5.61, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): Cc1cc(CNC(=O)c2ccc([C@@H](C)[C@]3(C)CC(=O)NC3=O)cc2)cc(C2CCC2)n1
InChIKey: KCXRARVKXIZHRH-CPJLOUKISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JOYSLHNWDIQPJZ-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.33, ALogP 1.39, HBA 6, HBD 4, PSA 127.15, QED 0.38
Compound (SMILES): COc1ccc([C@H]2O[C@@H](O)[C@H]3[C@@H]2C(=O)O[C@@H]3c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GFMAMPUENGTAFA-WRTQPQOASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.43, ALogP 2.64, HBA 8, HBD 1, PSA 92.68, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCCCC1
InChIKey: WDBVNQIUPILMLV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.4, HBA 6, HBD 2, PSA 102.68, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(COc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)nn1
InChIKey: FRINERHVUNJDNZ-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.99, ALogP 2.46, HBA 13, HBD 2, PSA 166.71, QED 0.26
Compound (SMILES): C#CCSCC(NC(=O)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: UCLWNBNISCJQDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 592.19, ALogP 6.06, HBA 7, HBD 3, PSA 96.01, QED 0.14
Compound (SMILES): CN(c1nc(N2CCC[C@H]2CC#N)c2sccc2n1)C1CCNCC1
InChIKey: QPHCKRQMRBEPFU-AWEZNQCLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.5, ALogP 2.76, HBA 7, HBD 1, PSA 68.08, QED 0.91
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1)c1noc2c1CCCC2
InChIKey: NHZOXLBODXISMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.43, ALogP 3.55, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): Cc1c(CC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12
InChIKey: XVCCCGLFCYIGHL-SANMLTNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 559.62, ALogP 6.01, HBA 6, HBD 2, PSA 109.75, QED 0.21
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCN(C)CC3)nc12
InChIKey: NNUYEYWSYDPUIJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 350.47, ALogP 3.29, HBA 5, HBD 0, PSA 43.06, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3ncn(CCCC(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: KATKCJYRCDBURX-UHFFFAOYSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.98, ALogP 3.33, HBA 8, HBD 2, PSA 146.27, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cn(CC2CCC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: VHXYZRGTMOTLLX-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.72, ALogP 3.61, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CC(=O)N1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)CC1
InChIKey: WFNAYDCXIBLJEG-UHFFFAOYSA-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 = 407.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 638.16, ALogP 6.78, HBA 7, HBD 0, PSA 84.26, QED 0.2
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: IKYDYHTYCMZFSI-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 605.02, ALogP 4.45, HBA 5, HBD 2, PSA 118.71, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CNCC(F)(F)C3)nc12
InChIKey: LXEJRJAGCWCVIJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.42, ALogP 3.19, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): COC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1
InChIKey: YMPJBKLLEMBQMA-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.49, ALogP 5.14, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): CCn1c(-c2ccc(C#N)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JRBLMJFHEDGSCP-DYTRJAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4958.5 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.49, ALogP 2.99, HBA 6, HBD 1, PSA 101.24, QED 0.75
Compound (SMILES): COc1cccc(Nc2ccccc2C(=O)O)c1-c1ccccc1
InChIKey: UEWOSCXBXTWSBU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 319.36, ALogP 4.8, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCc2ccccc2)cc1
InChIKey: ZFWJZSVWDAXDPZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.3, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1(C)SCC(CN2CCN(Cc3ccccc3)CC2)S1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: ZWKWHWQLAROLPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 322.54, ALogP 3.39, HBA 4, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)c1
InChIKey: FNDFGNMCQOJEDG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): c1ccc2ncc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)cc2c1
InChIKey: RSOCOGFLQJEDJE-IBGZPJMESA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.41, ALogP 4.19, HBA 4, HBD 1, PSA 47.04, QED 0.61
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: YCTWVOJHPYUVON-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.25, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cccnc2)ncc1Cl
InChIKey: ZXKIYROXQGLAMR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 6649.3 nM (pChEMBL 5.179999828338623)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCN(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)NO)cc1
InChIKey: BNRIUARBTBAOTK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(C)cc3)CC4)ccc21
InChIKey: KWCCRYKWXOXNRU-VWLOTQADSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.58, ALogP 4.87, HBA 5, HBD 1, PSA 88.32, QED 0.42
Compound (SMILES): Cl.c1cnc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: OFHKPFMZXBAWEF-CTERPIQNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 191.23, ALogP 0.61, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): Oc1ccccc1-c1csc(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)n1
InChIKey: RJQGUDGACCVZHO-MZJWZYIUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.51, ALogP 6.86, HBA 5, HBD 2, PSA 57.51, QED 0.19
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCN(C)C(=O)c1ccc3c(c1)N2CCO3
InChIKey: QAPXVGDQEZSOHL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.45, ALogP 0.98, HBA 7, HBD 1, PSA 101.07, QED 0.76
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
InChIKey: UNASHSXBPRWRBJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.5, ALogP 3.19, HBA 8, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: HYUOUXKRJPXXHB-KRWDZBQOSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.38, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCCNCc1ccc3c(c1)N2CCO3
InChIKey: JCMQQUPUEAMSTA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 390.47, ALogP 1.86, HBA 7, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(F)cc4)cn3c2)cc1
InChIKey: VXTBZZIFZGIAOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.46, ALogP 5.3, HBA 4, HBD 1, PSA 63.83, QED 0.41
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4nccs4)c(C)nc23)C1
InChIKey: MOVIJXGVJTVNAV-CYBMUJFWSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.46, ALogP 2.18, HBA 7, HBD 1, PSA 75.42, QED 0.78
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C(F)F)c12
InChIKey: SGQLQUJVSPTQNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 199.16, ALogP 1.5, HBA 2, HBD 2, PSA 61.54, QED 0.73
Compound (SMILES): Nc1cccc(C(O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: JBXSUIUQLMJZMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 354.43, ALogP 2.66, HBA 4, HBD 3, PSA 106.41, QED 0.63
Compound (SMILES): Oc1ccc(P(=[Se])(c2ccccc2)c2ccccc2)cc1
InChIKey: WPRTUVBKGRAHMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.25
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: GVMJDLKGZYANBE-LNHOJHAFSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.49, ALogP 4.69, HBA 5, HBD 0, PSA 79.53, QED 0.62
Compound (SMILES): CON(C)C(=O)[C@H]1CC2=C(CCCC2(C)C)C[C@@H]1c1ccccc1
InChIKey: OYAZTYLQOQBWQM-MSOLQXFVSA-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 327.47, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIKey: BTYCWDQBPUJMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using p-nitrophenylacetate as substrate measured at 3 mins interval by spectrophotometric method
Measurement: Ki = 49.78 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.37, ALogP 2.21, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC#N)C4)C3)nc21
InChIKey: IXEUIMZVQATPKI-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.45, ALogP 4.68, HBA 8, HBD 0, PSA 97.66, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2C3CCC2CC3)c(Cl)c1Cl)C(F)(F)F
InChIKey: ULGQKJZFNOWUAH-HIFPTAJRSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 643.54, ALogP 4.61, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): COC(=O)Cc1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1
InChIKey: WCJPBQMHXJQKMT-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 459.41, ALogP 3.7, HBA 7, HBD 0, PSA 91.15, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)c(Cl)c1
InChIKey: SPZFHDGEKBUECT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 559.88, ALogP 8.24, HBA 5, HBD 2, PSA 84.59, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: LSXNGBATZZFCNR-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 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 757.81, ALogP 4.13, HBA 11, HBD 2, PSA 185.1, QED 0.15
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccccc2C#N)CC1
InChIKey: QEKBTRKYCPPRFD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 9369.5 nM (pChEMBL 5.03000020980835)
Descriptors: MW 524.52, ALogP 5.84, HBA 4, HBD 1, PSA 76.44, QED 0.43
Compound (SMILES): Cl.N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: KLAZTWZMTFHXRY-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 266.34, ALogP 2.1, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1
InChIKey: GSPUNZUSWDKXKO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.04, ALogP 4.39, HBA 6, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4cccnc4)cc3c2=O)c1
InChIKey: UILWXZATKSXREE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.58, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): CCCCCCC[C@H]1[C@H](/C(=C/C=C/C(=O)O)COC(C)=O)[C@@H](/C=C/C(=O)O)C(COC(C)=O)=C[C@H]1CCCCCCC
InChIKey: FVYQCRGWIFNXAY-WDYABPQDSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.78, ALogP 7.45, HBA 6, HBD 2, PSA 127.2, QED 0.05
Compound (SMILES): Cc1csc(Nc2ncc(SCc3ccccc3)cc2Oc2ccccc2)n1
InChIKey: ICFDGIUNTZOZLF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.55, ALogP 6.67, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIKey: ZEMJUJNMCGYHGO-MUUNZHRXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.55, ALogP 5.2, HBA 5, HBD 2, PSA 86.5, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C)CC1
InChIKey: XHQWIJOSWKZJPX-CTYIDZIISA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.39, ALogP 6.48, HBA 6, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): COc1cc(-n2nnc3c2C(=O)c2ccccc2C3=O)ccc1-c1ccccc1
InChIKey: WNJBOGUEISJBST-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 381.39, ALogP 3.72, HBA 6, HBD 0, PSA 74.08, QED 0.48
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: REAVBCOROLAXAE-UVHMKAGCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.02, ALogP 4.55, HBA 7, HBD 1, PSA 71.75, QED 0.32
Compound (SMILES): CC(C)Oc1cc(N2C[C@H]3COC[C@H]3C2)nc2c(-c3ccn[nH]3)nccc12
InChIKey: JQUZDFXQYLXQSC-OKILXGFUSA-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 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 365.44, ALogP 2.89, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CN1CCc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: DBMHKZBFBXKEKU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 523.64, ALogP 4.7, HBA 7, HBD 3, PSA 108.06, QED 0.31
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](n4c(=O)[nH]c5cc(C#N)ccc54)C3)n2-c2ccccc2Cl)nc1
InChIKey: WAYVCDVUNSIWJI-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 511.97, ALogP 5.01, HBA 8, HBD 1, PSA 114.41, QED 0.34
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCc1ccc(O)cc1
InChIKey: NDXCTMSRLWTQTI-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.25, ALogP 2.93, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): Cc1cc(Br)c(NC2=NCCN2)c2c(Cl)c[nH]c12
InChIKey: CAISHEUSYLPYMJ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.61, ALogP 3.26, HBA 3, HBD 3, PSA 52.21, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2OC)cc(OC)c1OC
InChIKey: JUUJZKITOSRZND-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.52, ALogP 3.86, HBA 7, HBD 1, PSA 65.08, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)C(O)CCc1ccc(Cl)cc1
InChIKey: AWQGJEVAGAQGEL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.82, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(NCc1ccc(OCc2cn(-c3ccccc3)nn2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: BPRYOAJAFDIWSF-SANMLTNESA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.56, ALogP 3.65, HBA 6, HBD 1, PSA 89.35, QED 0.39
Compound (SMILES): C#CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IPSUZAWLWZPFLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 236.32, ALogP 3.16, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: CZZQPEHAKLEEHU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.83, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nc(C(F)(F)F)n(C)c4c3)C2)c(Cl)cn1
InChIKey: IIOVZGPJOGMNRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.83, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(Cl)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: TUYZTCVXZJVQSJ-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.84, ALogP 3.3, HBA 6, HBD 3, PSA 108.23, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)ncc1Cl
InChIKey: PQTGAAIDDFNDPD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.88, ALogP 4.16, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): CCC1COCCN1c1cc(OC(C)C)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: ONZBXIROSTXXKV-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.45, ALogP 3.42, HBA 6, HBD 1, PSA 76.16, QED 0.74
Compound (SMILES): C/C(=C/c1cc(-c2ccc(OCc3cc(CN4CCC(O)CC4=O)ccc3-c3ccc(C#N)cc3)cc2)n(C2CCCCC2)n1)C(=O)O
InChIKey: CVBJAAUESOPVCD-XHPQRKPJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 644.77, ALogP 7.14, HBA 7, HBD 2, PSA 128.68, QED 0.18
Compound (SMILES): OC/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3)O2
InChIKey: SRTRBVLWPASQGV-DICGDYNJSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using 4-methylumbelliferyl-beta-D-glucuronide hydrate as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.5, ALogP 2.85, HBA 9, HBD 5, PSA 138.07, QED 0.33