lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2[nH]c(=O)c(CNc3ccc(C#N)c(OC)c3)cc2cc1Cl
InChIKey: LTDKQKQDKAKNGO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.81, ALogP 3.68, HBA 5, HBD 2, PSA 87.14, QED 0.72
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)CCOC2
InChIKey: UUPLODLHSLMEQS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 427.34, ALogP 0.9, HBA 7, HBD 3, PSA 130.75, QED 0.65
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIKey: BTFGNNJIHJZEND-ZLGUVYLKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.49, ALogP 4.24, HBA 7, HBD 2, PSA 98.83, QED 0.53
Compound (SMILES): S=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: WPHXPBUWDGXTJO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 288.37, ALogP 5.98, HBA 2, HBD 0, PSA 13.14, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GLNHQLYIFATJOO-MOHPVCKVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1651.9
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-ZJOUEHCJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: HMRYGBJWGONTHW-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.52, ALogP 4.15, HBA 6, HBD 2, PSA 105.56, QED 0.44
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)n3)cc21
InChIKey: MNKQUDROCZIINF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.33, ALogP 3.21, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl
InChIKey: BCRFVRPKKNTFOK-XRKMDJMPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.47, ALogP 5.93, HBA 3, HBD 1, PSA 26.71, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: LERLZACAVSWHNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 363.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 570.98, ALogP 4.85, HBA 5, HBD 4, PSA 139.62, QED 0.27
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1cc(F)cc(F)c1)P(=O)(O)O
InChIKey: UUQUCESUGTXANS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 359.24, ALogP 0.4, HBA 5, HBD 3, PSA 132.21, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: ZTGJBAQOHODMQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 488.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 540.95, ALogP 4.62, HBA 4, HBD 4, PSA 130.39, QED 0.35
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIKey: HHVQGHMBHYXHGF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.87, ALogP 4.02, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CNC(=O)C[C@H]1COc2ccc(Cl)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NKLKXXWOFGFVKN-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
InChIKey: WIJAMXYTZQEDNZ-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 preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.65, ALogP 2.91, HBA 9, HBD 2, PSA 134.01, QED 0.48
Compound (SMILES): CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21
InChIKey: GHRNSZVMIARHIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 447.51, ALogP 4.4, HBA 7, HBD 2, PSA 70.9, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: FYHOSCUNTXUTGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Nc1ncc2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: XEFUAFFWLATQFJ-PGLZXATESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: FENMZFYLMVWDNW-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]SIP production using varying level of D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation proximity assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.5, ALogP 5.32, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2ccc3c(c[nH]c3c2)C[C@@H]1C(N)=O
InChIKey: JUNGKGJDCQRHIE-BNAYGLTLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human fibronectin binding to human Integrin alpha2b beta3 receptor incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): COCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3cccc(C)c3)c2=O)ccc1Oc1ccccc1
InChIKey: LOZIUHXFXSUJNZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Agonist activity at TrkA (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NGF by fluorescence complementation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.47, ALogP 2.8, HBA 8, HBD 1, PSA 104.55, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HGIKFFRIFIJEOP-QGTHZGRZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1665.93
Compound (SMILES): CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: PIOIVHHIGWTEJQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 expressed in baculovirus infected sf9 cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 2.54, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: ZBMDGMBUFWWBON-FXBPSFAMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.43, ALogP 1.06, HBA 7, HBD 2, PSA 131.16, QED 0.55
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4ccccc4[nH]3)C2)o1
InChIKey: FWZJTFLZZMGVJK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: LJBFMMFROOECPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): O[C@H](CCl)C[SeH]
InChIKey: OIBKMXPTHSQMRR-GSVOUGTGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 173.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GUQWKAAPVZSUBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 30790 nM (pChEMBL 4.510000228881836)
Descriptors: MW 496.54, ALogP 3.39, HBA 6, HBD 1, PSA 98.29, QED 0.6
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCn1cc(CNCc2cn(CCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: QOXJTXGLPUKWGZ-ACHIHNKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 649.84, ALogP 2.12, HBA 13, HBD 5, PSA 156.43, QED 0.09
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1
InChIKey: PWUOLJLDIZJJPB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: FFEPHCHAWQYJQR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 623.66, ALogP 5.21, HBA 8, HBD 4, PSA 126.08, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OOMBFNDWQIGHEK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding affinity to TNK1 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ROVULHSXPAAGRB-IXKZDAGASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1073.31
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: JJICHOVZOJORFF-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in anti-CD3/CD28-stimulated human CD4-positive T cells assessed as reduction in cell proliferation pretreated for 30 mins followed by anti-CD3/CD28-stimulation and measured after 3 days by [3H]-thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.88, ALogP 3.33, HBA 8, HBD 2, PSA 136.08, QED 0.56
Compound (SMILES): Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)ncc3c2)cn1
InChIKey: RGOQYMPJSKAKLW-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)c1
InChIKey: LBVYWOXEMKKJMA-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate by MAO-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 3.72, HBA 4, HBD 3, PSA 91.73, QED 0.22
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCN=C21
InChIKey: JCHNUJLNFOMCKL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)no2)C1
InChIKey: VBQNSOUPOJHGMR-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.3, ALogP 2.65, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: PVTQCCFMFWASHK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin) by in-cell pulse based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.38, ALogP 5.05, HBA 5, HBD 0, PSA 43.82, QED 0.61
Compound (SMILES): CC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: AZROEFQJTPGYDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 5311 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.35
Compound (SMILES): Cc1c(-c2cnc3[nH]ccc3c2)ccc2c1CCNC2=O
InChIKey: LYFUXNHZMYVIPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.33, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: NIXDZSNCCISJBK-LRVUVFPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C
InChIKey: JOWOJLYSOUYSCI-CMDGGOBGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16F0 cells assessed as reduction in melanin production incubated for 24 hrs by spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1=O
InChIKey: AASXHCGIIQCKEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in HEK293 cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 513.58, ALogP 1.45, HBA 10, HBD 1, PSA 133.77, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1
InChIKey: XRVRIYCPWZRODG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)cnc5[nH]4)cn3)CC2)CC1
InChIKey: VCTLNWGYUYKZTJ-RZDIXWSQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.97, ALogP 4.69, HBA 6, HBD 2, PSA 104.23, QED 0.54
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2cccnc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XHYYZRSZRDEQAZ-DJKKODMXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 386.4, ALogP -0.34, HBA 9, HBD 3, PSA 171.24, QED 0.4
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
InChIKey: AZWXCHCQFFUQCW-GOSISDBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type N-terminal His-tagged IDH1 (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.57, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): CCC(CC)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: POTKDJWRAMHALZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 534.66, ALogP 5.5, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): Cn1cnnc1C1CCN(c2ncccc2-c2ccc(F)nc2)CC1
InChIKey: AJIAMIPUWJQSPR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.39, ALogP 2.8, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)cc1
InChIKey: FGSDSZRSYYMVOU-XMHGGMMESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.26, ALogP 2.11, HBA 5, HBD 3, PSA 121.85, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: QUBHXZCKRNUSHH-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.49, ALogP 5.71, HBA 5, HBD 2, PSA 83.47, QED 0.2
Compound (SMILES): O=C(NCc1ccccn1)c1coc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: MQZWVNZIFPRXHF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.46, ALogP 2.52, HBA 6, HBD 2, PSA 99.94, QED 0.49
Compound (SMILES): COc1cc(NC(=O)C2CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: PKMJFPBKTISKAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) cytoplasmic domain expressed in baculovirus expression system using IRS1 as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 466.93, ALogP 4.93, HBA 7, HBD 4, PSA 117.27, QED 0.37
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human MCF7 cells assessed as reduction in PP1alpha phosphorylation at T320 residue incubated for 6 hrs by immunoblot analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCCCC3)n2)cc1
InChIKey: UCCNLVBEMBLNMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 605.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 537.43, ALogP 4.2, HBA 8, HBD 4, PSA 155.23, QED 0.36
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: KJFQKOHQJZIBME-CVSAGBRJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 793.93, ALogP 6.38, HBA 9, HBD 5, PSA 195.9, QED 0.09
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)c(F)c1)C2=O
InChIKey: XYMUVBUGCMKVJH-QPEQYQDCSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 351.3, ALogP 1.72, HBA 6, HBD 2, PSA 123.85, QED 0.69
Compound (SMILES): COc1ccc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccc3nc(N)sc3c2)cc1OC
InChIKey: OXRRLAAFSFEGFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 502.42, ALogP 6.05, HBA 6, HBD 1, PSA 77.68, QED 0.33
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21.N.N.N.N
InChIKey: FGJFXUBAGAIUAL-HVYRMSERSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UR32
Assay: Antagonist activity at P2X3R in mouse TG sensory neurons assessed as inhibition of P2X3R agonist alpha,beta-meATP-induced current at -65 mV holding potential by whole cell voltage clamp method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 547.25, ALogP 0.17, HBA 14, HBD 5, PSA 257.13, QED 0.28
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3C[C@H](C)CN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: MBOOBPRXJJDOFU-LMQFTKMFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.4, ALogP 2.35, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1
InChIKey: FHKSLRDZIWFKOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.42, ALogP 3.62, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1
InChIKey: GVPYBTYCSMGVJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PIK3CB using PIP2 as substrate incubated for 1 hr by ADP-glo assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.48, ALogP 2.43, HBA 10, HBD 2, PSA 135.48, QED 0.3
Compound (SMILES): CSc1cccc(Nc2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: LTDJZGASGBIVLZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein AM addition by calcein AM assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 342.47, ALogP 6.37, HBA 3, HBD 1, PSA 24.92, QED 0.44
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UPCSFRZEXYXKMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat sciatic nerve assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 390.85, ALogP 2.81, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): c1ccc2c(c1)Cc1cccc3[nH]nc-2c13
InChIKey: SLMJDPXFWRYMLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 206.25, ALogP 3.13, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: QVCVMUVUQYCULX-DKIIUIKKSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 671.85, ALogP 3.22, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: ABFINGAODMPZMS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 347.46, ALogP 4.46, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): O=C1C=C(c2ccccc2)S(=O)(=O)c2c1ccc1ccccc21
InChIKey: ZQDVSNDMKQZBKC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 169.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 320.37, ALogP 3.85, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc1OC
InChIKey: BTSIFNFWMWSERJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.41, ALogP 1.9, HBA 6, HBD 2, PSA 75.72, QED 0.85
Compound (SMILES): C#CCSc1ccc(S(N)(=O)=O)cc1
InChIKey: WJCDGWZYMQENBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 838.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 227.31, ALogP 1.06, HBA 3, HBD 1, PSA 60.16, QED 0.62
Compound (SMILES): S=C1Sc2cc(Br)ccc2C2=NCCN12
InChIKey: KJYDOYMIBGLEAG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)c1
InChIKey: GNTARZNMPMOBPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.43, ALogP 3.91, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1
InChIKey: FIAGMVUVTLWBKV-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of inhibited beta-catenin E155A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions by Alpha-screen assay
Measurement: Ki = 30480 nM (pChEMBL 4.519999980926514)
Descriptors: MW 555.63, ALogP 6.03, HBA 5, HBD 3, PSA 71.62, QED 0.25
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: WYTVCQXHVKVZEJ-XHPANXIASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor in human WM115 cells assessed as inhibition of cell adhesion to vitronectin after 0.5 hr by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.05
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1
InChIKey: VNHWGUFFQWQQFS-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) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.51, ALogP 3.15, HBA 7, HBD 0, PSA 84.34, QED 0.48
Compound (SMILES): Nc1nccc(-c2cc(-c3nnc[nH]3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: NFMJPNIMDSAFQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of full length human PI3Kgamma using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 458.41, ALogP 4.42, HBA 7, HBD 2, PSA 111.19, QED 0.41
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: UGDNJOZZYFGNIL-VBKFSLOCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.48, ALogP 5.63, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc5c(c4)CNC5=O)cc3s2)o1
InChIKey: ZRAYFKGWJMRLBX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of endothelial lipase in hepatic lipase knock-out mouse plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.48, ALogP 1.25, HBA 9, HBD 3, PSA 170.17, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCC3(F)F)n2)cn1
InChIKey: MKAHLUQCHFLGCS-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.45, ALogP 2.81, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)cc4)CC3)nn12
InChIKey: WCHWTOROEXAJLX-BGYRXZFFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MCF7 cells assessed as down regulation of ERalpha after 18 to 24 hrs by Hoechst staining based cellomics arrayscan analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.64, ALogP 2.84, HBA 9, HBD 0, PSA 88.33, QED 0.48
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OCCN4CCOCC4)c3[nH]c2=O)ccc1C#N
InChIKey: BDNAALPRTZXITM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.94, ALogP 3.38, HBA 7, HBD 2, PSA 99.61, QED 0.52
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: BTZMBSYIWRQRBI-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 412.65, ALogP 4.83, HBA 3, HBD 2, PSA 46.22, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVCLGZWMXRVFAG-PCBJKIODSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 3676.19