lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(CC)Cc1ccc(Br)cc1
InChIKey: XWNLYJMCCLSIQL-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 252.16, ALogP 2.9, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LBQJVCNJXMJHKX-JUAUTPCYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2617.04
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)N(C2CCN(C(=O)C4CCCC4)CC2)CC3)c1
InChIKey: AJDLCDRBWVPUGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1574.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.56, ALogP 4.35, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cncc(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: JEPUIZRQYANDRE-XMSQKQJNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.59, ALogP 2.87, HBA 8, HBD 4, PSA 171.05, QED 0.08
Compound (SMILES): Cc1ccnc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1
InChIKey: OKSHXIBGUGDOHQ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.39, ALogP 2.59, HBA 5, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Cn1cc(C2CCCCC2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: ACCWQRXHODRNFI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.47, ALogP 3.59, HBA 4, HBD 1, PSA 68.17, QED 0.88
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIKey: UBKKKDQKSNBDPK-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.44, ALogP 2.83, HBA 7, HBD 4, PSA 117.27, QED 0.46
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N4CCCC4)nc3)c(O)cc2Br)C1=O
InChIKey: IAXNNHMMNMIUSU-IDUWFGFVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 491.37, ALogP 3.79, HBA 8, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): O=C1C(O)=C(Nc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIKey: GNKANKXFDWDCFR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.28, ALogP 2.68, HBA 6, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CFWAEFQSQDLLPB-BAZCKRPDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 564.78, ALogP 3.51, HBA 9, HBD 4, PSA 122.88, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccccc2CNc2nc(N)n[nH]2)cc1
InChIKey: HRGFALVWEWVNOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 337.43, ALogP 4.09, HBA 5, HBD 3, PSA 88.85, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: GKUROLFJONGLBE-AGXMQCQESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 745.06, ALogP 9.14, HBA 5, HBD 3, PSA 121.8, QED 0.12
Compound (SMILES): Fc1cccc2c1C(C1CCCC1)n1cncc1-2
InChIKey: ZEMXXHIUWHXBHY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 242.3, ALogP 3.78, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: CGHHEBDKJZDTRQ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 457.59, ALogP 6.5, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCC(C)C)c(C)c1
InChIKey: RAAYPQSYTIGFHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.59, ALogP 7.32, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): Nc1cc(OCc2nn(-c3ccccc3)nc2CO)c2nn[nH]c2n1
InChIKey: SOJXVVCLQLEYGL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.33, ALogP 0.59, HBA 9, HBD 3, PSA 140.65, QED 0.48
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: KASMADNKKVWKFN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 242.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 797.87, ALogP 7.78, HBA 13, HBD 0, PSA 143.54, QED 0.09
Compound (SMILES): CC[C@@H]1C(=O)N(COC)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: CPKXJSCSFMHODF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.65, ALogP 4.38, HBA 8, HBD 2, PSA 108.92, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: SLDDUMSXIWGHHB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 495.55, ALogP 6.05, HBA 6, HBD 1, PSA 59, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)cc1
InChIKey: HNVDJFDMLPYKCH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 506.7, ALogP 5.67, HBA 7, HBD 3, PSA 75.28, QED 0.29
Compound (SMILES): NC(=S)c1cccc(-n2cc(N3CCCCC3)c3cc(CO)ccc32)c1
InChIKey: TYQFYKUVDMJNRJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.5, ALogP 3.75, HBA 4, HBD 2, PSA 54.42, QED 0.69
Compound (SMILES): CN1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc1O2
InChIKey: VAFIUWXLNRDXHB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 448.53, ALogP 2.22, HBA 8, HBD 1, PSA 84.23, QED 0.66
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)cc2C#N)CC1
InChIKey: KHXYOKPQSATSJO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.51, ALogP 3.55, HBA 7, HBD 1, PSA 105.28, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FXQLNQMDGUKRNI-SBZGEZDASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2641.07
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccnc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NCANDHQUQRCDIG-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.58, ALogP 5.9, HBA 4, HBD 1, PSA 45.59, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1noc2c1CCc1sccc1-2
InChIKey: ZZPBXZABEKEIFY-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.43, ALogP 2.57, HBA 5, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ISVJHWYMXFXCNF-ZDUSSCGKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 464.48, ALogP 2.41, HBA 9, HBD 3, PSA 162.97, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1cccc(Cl)c1
InChIKey: WYHPMPZARNXPJD-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 772.16, ALogP 2.46, HBA 18, HBD 0, PSA 215.56, QED 0.2
Compound (SMILES): CC(=O)N1CCCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: QHDSLCOANJPNLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 3.81, HBA 6, HBD 0, PSA 77.2, QED 0.49
Compound (SMILES): COc1ccc(CCNc2c(-c3ccc4nccn4c3)nc3ccc(Br)cn23)cc1OC
InChIKey: JYONMNKFETTYLP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 492.38, ALogP 5.08, HBA 7, HBD 1, PSA 65.09, QED 0.34
Compound (SMILES): COc1cc(-c2c(OCC(=O)Nc3cccc4ccccc34)oc3ccccc3c2=O)cc(OC)c1OC
InChIKey: XSPPQGDFBAIATC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 511.53, ALogP 5.66, HBA 7, HBD 1, PSA 96.23, QED 0.29
Compound (SMILES): C[C@H](COc1ccccc1)Oc1ccn(-c2ccc(F)cc2)c(=O)c1
InChIKey: QYCHJZCVLWVFSZ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)NC(C)(C)c1ccc(C(=O)O)cc1
InChIKey: LNNFZVSRSIQIPV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.42, ALogP 3.45, HBA 4, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ccncn1
InChIKey: LIARTPRBXYVTLA-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 327.26, ALogP 1.34, HBA 8, HBD 3, PSA 162.27, QED 0.25
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2cc(F)c(C(=O)O)c(F)c2)ccc1C(=O)O
InChIKey: DPDIALYRDUJSJU-MRUKODCESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.39, ALogP 3.53, HBA 5, HBD 3, PSA 120.99, QED 0.4
Compound (SMILES): CN1CCOc2ccc([C@@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3c3ccc(C(C)(C)C)c(Cl)c3)cc21
InChIKey: SXVIRVBIRDPDES-IZZNHLLZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 505.01, ALogP 6.04, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): O=Cc1c(O)ccc2c3c(c(=O)oc12)CNCC3
InChIKey: XWGZMWOUIISFRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Binding affinity to human polyhisitdine-tagged/puritin-fused IRE1 by surface plasmon resonance analysis
Measurement: Kd = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 245.23, ALogP 0.96, HBA 5, HBD 2, PSA 79.54, QED 0.58
Compound (SMILES): COCCN1CCN(C(CN2CCC(N(C)C)CC2)c2ccccc2)CC1
InChIKey: DCFGUTQDPLTKGB-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.57, ALogP 2.02, HBA 5, HBD 0, PSA 22.19, QED 0.69
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(CC(C)C)c2)cc1)C1CCCC1
InChIKey: STCYPKHHZKEGMK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.67, ALogP 7.19, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): CCOc1ccc2nc3c(nc2c1)-c1ccccc1/C3=N/O
InChIKey: LFOJUDSZVVWDAJ-SILNSSARSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 291.31, ALogP 3.24, HBA 5, HBD 1, PSA 67.6, QED 0.45
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCN3CCCCC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: RGNMNSBXVULCGF-IEGUWTFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 599.39, ALogP 6.41, HBA 6, HBD 2, PSA 75.33, QED 0.33
Compound (SMILES): CC1=CC(O/C=C2/C(=O)[C@H](C(C)C)CC[C@H]2C)OC1=O
InChIKey: AAROPIYAGZLDHG-YZUFIUMESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 278.35, ALogP 2.99, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCNC4)c1
InChIKey: CJNTWGXQXBLUGI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.46, ALogP 2.36, HBA 7, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)ncc1C#N
InChIKey: UCQMQHNCVXBAFQ-QMMMGPOBSA-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 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.78, ALogP 3.16, HBA 6, HBD 2, PSA 103.69, QED 0.73
Compound (SMILES): COc1ncccc1-c1ccc2[nH]c(CN)cc2c1
InChIKey: FQSSNHFLZGLVDL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.31, ALogP 2.7, HBA 3, HBD 2, PSA 63.93, QED 0.75
Compound (SMILES): CC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1
InChIKey: LTHCQUJFHMMKFS-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.54, ALogP 4.25, HBA 5, HBD 2, PSA 78.35, QED 0.66
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: LPIDLWAZUPYYRE-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 541.57, ALogP 4.38, HBA 5, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): COc1ccc2nc(C(=O)NCc3ccc(-c4ccncc4)cc3)sc2c1
InChIKey: AIMNWWXTCPIRLB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.45, ALogP 4.3, HBA 5, HBD 1, PSA 64.11, QED 0.56
Compound (SMILES): CCN1CC2(CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)C1
InChIKey: WRHZNEVDSYLWSB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.47, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.72
Compound (SMILES): CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: IBASXJCALNBKEI-QYPVNRHLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 561.8, ALogP 5.21, HBA 9, HBD 4, PSA 118.78, QED 0.27
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccccc3)ccc21
InChIKey: GZFBBBJLIGCPKN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.56, ALogP 5.54, HBA 4, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)cc1
InChIKey: CGKGJQACJAQINK-YRNVUSSQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.4, ALogP 2.99, HBA 6, HBD 1, PSA 90.93, QED 0.45
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3cccc(Cl)c3)n2)CC1
InChIKey: PGDKRINPWAQWOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 334.81, ALogP 1.44, HBA 7, HBD 1, PSA 80.4, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccnc(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BRLJUASPXBSVBS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.38, ALogP 1.29, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ZNXZMODQJJPIHM-LSDHHAIUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.37, ALogP 0.38, HBA 6, HBD 7, PSA 211.23, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: GQXLSCJXIKCMSX-PQHLKRTFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 717.73, ALogP 5.42, HBA 8, HBD 4, PSA 184.71, QED 0.04
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1
InChIKey: QNOCGGYTDYLFDK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): C#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)OC)cc3)n(C)c2c1
InChIKey: RWGJANBKDOWQKP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.95, ALogP 3.25, HBA 6, HBD 1, PSA 94.47, QED 0.44
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc2nonc2c1
InChIKey: WGYNTVVIISYOIH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.48, ALogP 3.22, HBA 9, HBD 2, PSA 133.98, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CC(C)(CO)CO)nn2)[C@H]1NC(C)=O
InChIKey: TXDLTRZYBLLQBI-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.57, ALogP 0.22, HBA 9, HBD 5, PSA 158.83, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(CNC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIKey: BZUHDDVBSAICQG-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal His6-tagged MLLT1 YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli Rosetta by isothermal titration calorimetry
Measurement: Kd = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 382.51, ALogP 2.35, HBA 5, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OC)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: PEQCDRIPQUSLQV-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 581.6, ALogP 4.08, HBA 9, HBD 3, PSA 156.64, QED 0.06
Compound (SMILES): CC(C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OTUYVVLLDMJLCW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 236.32, ALogP 0.33, HBA 6, HBD 1, PSA 71.17, QED 0.8
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cc3coc4ccccc34)ccc2Br)C1
InChIKey: FIYKACFXLSMUQR-AWEZNQCLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.38, ALogP 4.41, HBA 4, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNc3cccc(O)c3)c2-c2nc3ccccc3s2)C1
InChIKey: SITBIEUKMWZSEF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 492.67, ALogP 5.94, HBA 7, HBD 3, PSA 77.49, QED 0.3
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2c1
InChIKey: WUERCNWRSFCWAM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.87, ALogP 4.28, HBA 6, HBD 1, PSA 100.77, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc2c(c1)/C(=C/c1ccc(Br)cc1)C(=O)N2
InChIKey: LJYMLFHPHBZRMU-ZSOIEALJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.21, ALogP 4.12, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HRHAEQZFJMWOJO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.38, ALogP 0.98, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: SAIXTBXXQWMWMW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 628.67, ALogP 6.27, HBA 10, HBD 1, PSA 110.53, QED 0.18
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3ncc(-c4ccccc4)n3n2)c1
InChIKey: CHRDNENWXSWODY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3662 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.38, ALogP 4.02, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIKey: XKHXPTSUVPZYDW-IYARVYRRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 in presence of ATP by radiometric kinase assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 425.94, ALogP 5.23, HBA 5, HBD 3, PSA 75.86, QED 0.5
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](N(C)Cc5ccc(F)cc5)CC4)cc3n2)cc1Cl
InChIKey: APIFWAMKESXHEK-DKXQDJALSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.05, ALogP 6.67, HBA 6, HBD 1, PSA 51.03, QED 0.28
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCC1OCCO1
InChIKey: IEXSZLJRHMJSOG-YKTFEVBJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 447.62, ALogP 5.1, HBA 6, HBD 0, PSA 66.35, QED 0.43
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: ITRYFIIBZHGRLZ-PLNGDYQASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 8444.7 nM (pChEMBL 5.070000171661377)
Descriptors: MW 303.43, ALogP 2.45, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CO[C@H](C)C(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: GZYNIIMACZTUSU-PFEQFJNWSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 511.52, ALogP 3.4, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3OC)CC2)cc1Cl
InChIKey: REXNNFVUHJGIFY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.86, ALogP 3.61, HBA 5, HBD 1, PSA 63.69, QED 0.86
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)OCCCOc1ccc(C2=N[C@]3(Cc4ccccc4)CN(CCS(=O)(=O)c4ccccc4)Cc4ccccc4[C@@H]3O2)cc1
InChIKey: OLHJJSQGFHKYRX-FFZNCTGJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 997.25, ALogP 5.85, HBA 13, HBD 4, PSA 195.22, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cncnc32)cc1
InChIKey: XAWZWCCXPPUERX-AZGAKELHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 566.68, ALogP 2.27, HBA 9, HBD 2, PSA 139.54, QED 0.25
Compound (SMILES): Cc1n[nH]cc1-c1nc(NC(C)(C)CCN(C)C)c2ccncc2n1
InChIKey: FLUJLTLGAQCKOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 339.45, ALogP 2.87, HBA 6, HBD 2, PSA 82.62, QED 0.72
Compound (SMILES): OCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(CCCO)c2n1
InChIKey: JFBMYNINNITHEP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 455.56, ALogP 1.97, HBA 10, HBD 4, PSA 120.59, QED 0.3
Compound (SMILES): Cn1c(=O)c2[nH]c(SC/C(=N/O)c3ccc(Cl)cc3)nc2n(C)c1=O
InChIKey: OAFRMDRPHRMIIW-GRSHGNNSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR measured after 3 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.83, ALogP 1.58, HBA 8, HBD 2, PSA 105.27, QED 0.31
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12
InChIKey: JBOWXQXSWZMTBF-IBGZPJMESA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 393.42, ALogP 2.23, HBA 4, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: QPPKEDSKOLGNPO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 516.65, ALogP 3.06, HBA 8, HBD 1, PSA 85.27, QED 0.36
Compound (SMILES): COc1ccc(-c2c(Nc3cccc(C#N)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: TYGQKXNUAARGFH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.56, ALogP 6.04, HBA 7, HBD 2, PSA 108.1, QED 0.28
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCCCC6)ncn5)CC4)cc3n2)cc1Cl
InChIKey: OOYDPBDSRYGCAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 534.06, ALogP 4.78, HBA 9, HBD 0, PSA 71.26, QED 0.35
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccc(OC)cc4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: HSYLWDHVRIEHCN-OLPGDAJBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 740.84, ALogP 5.47, HBA 13, HBD 2, PSA 173.35, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccnc(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YKYHLHSXUILBBM-WIYYLYMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.59, ALogP 2.87, HBA 8, HBD 4, PSA 171.05, QED 0.08
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2ccnc2C(N)=N1
InChIKey: PURBTYQRCRLUGF-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.39, ALogP 2.18, HBA 7, HBD 2, PSA 121.98, QED 0.71
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccc(C)cc5)CC4)cc3n2)cc1Cl
InChIKey: MJRXPWKMFHGZMD-HZCBDIJESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.06, ALogP 6.49, HBA 6, HBD 2, PSA 59.82, QED 0.29
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(CCCCC)cc1)C(N)=O)C(C)(C)C)C(C)C
InChIKey: FRLNWJHZQAPPLK-LDWXGFHESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 49.77 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2770.34