lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCBr)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: KEXIMQDRLNKFBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 491.51, ALogP 7.61, HBA 4, HBD 0, PSA 36.28, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c2ccccc12)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: PBOMWAXGUWILGX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.46, ALogP 5.57, HBA 5, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCOCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QEIGRMYWSXCKLS-NHCOXFDJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1676.83
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(F)c1
InChIKey: XBIPTIMHYWRESV-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.25, ALogP 3.27, HBA 4, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(B(O)O)cc1)c1ccccc1
InChIKey: GJEUTIGMSWDODK-DHZHZOJOSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.08
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: WFANTYDQCALAAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.38, ALogP 5.52, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccccc6)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XNDSYYUOYJECOU-WITZVFRNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 598.88, ALogP 8.26, HBA 3, HBD 4, PSA 111.56, QED 0.12
Compound (SMILES): Cn1c(Nc2cccc(-c3ccc(C#N)cc3)c2)cc(=O)n(O)c1=O
InChIKey: ZTELEPNLOCMRSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): N#Cc1cc(CS(=O)(=O)Nc2ncc(Cl)cc2O)cs1
InChIKey: ZMMUPCNDEZHFIG-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.79, ALogP 2.32, HBA 6, HBD 2, PSA 103.08, QED 0.9
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(C#N)cc(/C=C/C#N)c3)c21
InChIKey: OLFFFOMZWAMFQG-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.35, ALogP 3.55, HBA 5, HBD 1, PSA 94.6, QED 0.74
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: NVOTUSOAWRDABP-ZNFLLBLTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human STING (139 to 379 residues) by ITC assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 706.55, ALogP -0.47, HBA 20, HBD 7, PSA 289.19, QED 0.1
Compound (SMILES): CC(C)N1CCC2(CCc3ccc(C(=O)NO)cc3C2)C1=O
InChIKey: RVCTWMYBLNNZLG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-H2 as substrate measured by electrophoretic mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 302.37, ALogP 1.92, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: PIQFNFGQZBFWLU-YNGQCAQYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 893.19, ALogP 11.02, HBA 8, HBD 2, PSA 124.6, QED 0.09
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2cccc(-c3ccccc3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: ULDICFKROAUEGV-WLHGVMLRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.99, ALogP 6.01, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cn1
InChIKey: YFJVIWBBONGLDW-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 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIKey: RVMOFFWBRUJSBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 546.98, ALogP 4.32, HBA 8, HBD 1, PSA 89.19, QED 0.39
Compound (SMILES): c1cnc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)nc1
InChIKey: KTMPMYIMDGPOKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.54, ALogP 1.94, HBA 7, HBD 0, PSA 48.39, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)c(F)c1
InChIKey: FHJYLSPYBDKOQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.23, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): COCCN1CCC(Nc2nccc(-c3cn[nH]c3C(C)C)n2)CC1
InChIKey: GRHFKIYSAMODSD-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.46, ALogP 2.51, HBA 6, HBD 2, PSA 78.96, QED 0.8
Compound (SMILES): Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: RNWIDHFRJFXZOI-DQXUBXGMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.47, ALogP 5.02, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1C#N
InChIKey: YULLXOZDVQDVGZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 299.29, ALogP 0.31, HBA 6, HBD 3, PSA 133.89, QED 0.42
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ncccc23)CC1
InChIKey: RTNNEMKUXXDIAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity to human TRPV1 assessed as inhibition constant
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): C=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
InChIKey: OILGWFFTZFWBTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length N-terminal GST- tagged PARP1 expressed in baculovirus infected sf9 cells using Colorimetric HRP as substrate incubated for 30 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.43, ALogP 4.69, HBA 4, HBD 1, PSA 46.5, QED 0.43
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@](C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: BXZODUUCJBMAQB-WHRVXCTMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 488.64, ALogP 4.52, HBA 7, HBD 4, PSA 103.58, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(-n2cnnc2)c1
InChIKey: WELVECOEIOWPIH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.94, ALogP 3.54, HBA 7, HBD 2, PSA 129.2, QED 0.41
Compound (SMILES): COc1ccc(CN(CCO)Cc2nc3c(OCC4CCCCC4)cccc3[nH]2)cc1
InChIKey: ZDAHXPHBNYETGJ-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 423.56, ALogP 4.53, HBA 5, HBD 2, PSA 70.61, QED 0.5
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](CCCNC(=N)N)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: AFIUJHLXSAUNDO-MBYPEZBOSA-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 2627.04
Compound (SMILES): CC(=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)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: SGPCFJLUHKLASF-FLYJGWEFSA-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 5.301000118255615)
Descriptors: MW 2461.9
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: ALTJYQVCHLWYOS-LHZZIIHHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.59, ALogP 6.22, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)nc3cnccc23)CC1
InChIKey: IPBYKDMZIJGDRJ-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 305.39, ALogP 2.44, HBA 5, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)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](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=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: VRGXQSMNDDMYHD-RJYNUJNDSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2318.74
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: URUPFUYPXLMTMT-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.99, ALogP 2.28, HBA 9, HBD 3, PSA 126.98, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AJGQYTFSOUXJGF-KWCCSABGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.44, ALogP 4.85, HBA 6, HBD 0, PSA 73.27, QED 0.39
Compound (SMILES): Cl.O=S(=O)(/C=C/c1cccnc1Cl)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: QJGLMOFZKQGKKZ-OHGISNTKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.93, ALogP 3.28, HBA 6, HBD 0, PSA 68.73, QED 0.48
Compound (SMILES): Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: MEVVEKKHDRENAE-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.29, ALogP 5.48, HBA 4, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): C=C=CCNCCCCNCC=C=C.Cl.Cl
InChIKey: ITVRWVVFVHINOH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant LSD1/CoREST (unknown origin) incubated for 30 mins to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.31, ALogP 1.63, HBA 2, HBD 2, PSA 24.06, QED 0.43
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)ncnc21
InChIKey: NGHXZSXZJYSIMT-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 407.9, ALogP 2.06, HBA 8, HBD 3, PSA 105.32, QED 0.63
Compound (SMILES): Cl.Cn1c(CNC(=O)c2cccc(Oc3cc(CN)ncn3)c2)cc2ccccc21
InChIKey: UNGJZJDRKRRSFL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.15, HBA 6, HBD 2, PSA 95.06, QED 0.53
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)cc1
InChIKey: HXJRUKSPRLSNAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 4.93, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(O)c2O)cc1.O=C(O)C(F)(F)F
InChIKey: FVCUSIQWWPRWRK-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.28, ALogP 1.63, HBA 4, HBD 5, PSA 119.43, QED 0.33
Compound (SMILES): O=C(CCc1csc(CCc2c[nH]c3ccccc23)n1)NO
InChIKey: GKIICAXOUHWWTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 335.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.4, ALogP 2.85, HBA 4, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: MPWMSFDFMVICHE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.32, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)CS(=O)(=O)O)CC2)n1
InChIKey: JCNVRKBMXOPADG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL (unknown origin) by TR-FRET assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 697.24, ALogP 2.36, HBA 13, HBD 4, PSA 188.21, QED 0.13
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)[nH]n1
InChIKey: ZMXUAPAMEVOJLW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 354.84, ALogP 5.5, HBA 2, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C34CC5CC(CC(C5)C3)C4)cccc12
InChIKey: XMVDCTBXMANTSG-LKCDSLEMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.79, ALogP 5.8, HBA 4, HBD 3, PSA 104.37, QED 0.31
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c(N)n1
InChIKey: KDNLRAFOUIWRQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.34, ALogP 1.87, HBA 7, HBD 2, PSA 93.53, QED 0.87
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: BAIDCPWXWOTPHU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.52, ALogP 1.52, HBA 5, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): Cc1n[nH]c2ccnc(NC3CC3)c12
InChIKey: CTLGXTVYYPTTNM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 188.23, ALogP 1.84, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C1CCCC1
InChIKey: BQUFVNCYDJQTBE-HHHXNRCGSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.56, ALogP 7.01, HBA 3, HBD 2, PSA 79.29, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccc(C)o1
InChIKey: ONAYELXCEIVZIA-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.55, ALogP 3.8, HBA 5, HBD 1, PSA 84.14, QED 0.54
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cc(Cl)ccc1Cl
InChIKey: HFMVMRPRLVCNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3cccc4[nH]ccc34)sc2c1
InChIKey: XGYIKWHOZUKCLA-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.39, ALogP 3.73, HBA 3, HBD 3, PSA 87.98, QED 0.53
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3Cl)ccn2n1)c1cccc(Cl)c1
InChIKey: SGBQSXFYOZEPQH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.24, ALogP 4.96, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: KEMWCJHECPNODS-JKVDVOHISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 2224.64
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc([C@]3(O)CC[C@H](O)CC3)ccc2n1
InChIKey: VZNDYKUEFWDFOK-WNHYQHMGSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.49, ALogP 5.25, HBA 5, HBD 3, PSA 78.27, QED 0.51
Compound (SMILES): CCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIKey: LWPWQCCHKZARBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.53, ALogP 4.79, HBA 8, HBD 3, PSA 133.12, QED 0.32
Compound (SMILES): Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(CN5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1
InChIKey: YBGLVGMKTGYRQH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 50 mins in presence of 70 nM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.66, ALogP 1.99, HBA 10, HBD 1, PSA 114.23, QED 0.52
Compound (SMILES): CC1CN(C(c2ccncc2)c2ccc3cccnc3c2O)CC(C)O1
InChIKey: LBVKQIMUMIMLGQ-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 349.43, ALogP 3.53, HBA 5, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: WDZXMBZCIHQEMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.47, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(N)c(=O)c(O)c2C1=O
InChIKey: YVGRXSNOCXOGQP-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.48, ALogP 2.61, HBA 6, HBD 2, PSA 97.79, QED 0.64
Compound (SMILES): COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)ccc1F
InChIKey: HJWNICYTTDSUAA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 476.53, ALogP 4.55, HBA 5, HBD 2, PSA 72.04, QED 0.41
Compound (SMILES): Cc1cc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
InChIKey: NEDLCFOWBABENV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.39, ALogP 3.32, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: OLFCQYWRYABVJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 452.92, ALogP 4.58, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: PVSCXJWONNWXOE-GKBUCIHISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1455.68
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: KQGHSJOMPSJFPH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 4908 nM (pChEMBL 5.309999942779541)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIKey: SHGVTVJACWPRJW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3nccc4ccccc34)n2)c(F)c1
InChIKey: MCQKRHGWAAJJEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 382.33, ALogP 2.33, HBA 7, HBD 2, PSA 105.82, QED 0.41
Compound (SMILES): C=CC(=O)N(c1cc(F)c(F)cc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: RHASFWBDNBRFDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.49, ALogP 4.01, HBA 7, HBD 0, PSA 77.02, QED 0.25
Compound (SMILES): NCC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
InChIKey: OLGXBLDIEDRTFD-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.87, ALogP 4.4, HBA 4, HBD 4, PSA 99.34, QED 0.38
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CN2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: XDGUPYGVDWHXQP-UYABVYDYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.44, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CC(=O)O)C(=O)O)c3ccccc23)cc1
InChIKey: UUCQIPNGKZKTME-IBGZPJMESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 2.99, HBA 6, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
InChIKey: REWCIBDKWWPGMH-ASKGCPBJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of irinotecan-induced cytotoxicity by measuring irinotecan IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 49.2 +/- 0.46 nM)
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 606.84, ALogP 7.32, HBA 6, HBD 2, PSA 93.06, QED 0.19
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: FZODOKBVEGNIFJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)s2)cc1
InChIKey: NHUVYJNIAMMHKJ-NEXPYLHZSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 453.54, ALogP 0.3, HBA 8, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XINDTHWOOIIELL-OBZTUIKSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.46, ALogP 2.48, HBA 7, HBD 3, PSA 110.08, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIKey: MPROQGDUNGGOHU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 627.1, ALogP 3.84, HBA 11, HBD 1, PSA 130.99, QED 0.26
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nccc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: VYZVWVUGGQYQCL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.31
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C(F)(F)F)C1=O
InChIKey: AOZHPFGTZLPFKJ-CYFREDJKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 549.48, ALogP 2.62, HBA 5, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WAKUCIIVRSQSKI-AUJJRRODSA-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 5.301000118255615)
Descriptors: MW 2796.4
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2cc3ccc(Sc4nc5ccccc5[nH]4)cc3o2)C1=O
InChIKey: MDRDYZOOUBFIEK-GRSHGNNSSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.53, ALogP 5.91, HBA 6, HBD 1, PSA 79.2, QED 0.4
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O
InChIKey: OEVBYHNIUPOXDX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to Mnk2 (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.79, ALogP 2.4, HBA 6, HBD 2, PSA 88.91, QED 0.87
Compound (SMILES): CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: WXLDNPCGXLYSOG-RJQVWWFHSA-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 559.76, ALogP 4.89, HBA 9, HBD 4, PSA 128.01, QED 0.3
Compound (SMILES): CC(C(=O)O)n1cc(-c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)cn1
InChIKey: WCPRXVWWCVQOSC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDK4 (unknown origin)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.36, ALogP 3.54, HBA 5, HBD 2, PSA 92.42, QED 0.68
Compound (SMILES): Nc1nonc1/C(=N/O)NC1Cc2ccccc2C1
InChIKey: PFBYMIHJANGWBV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 259.27, ALogP 0.54, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): CC(C)Oc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: PKVCHAKXMMUDIM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.4, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C
InChIKey: RKUNYLYEGFCKJE-TVSCYSETSA-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 = 3594 nM (pChEMBL 5.440000057220459)
Descriptors: MW 3448.01
Compound (SMILES): Nc1ncnc2c1c(SCc1ccc(Cl)o1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: WJAOGVGHJBDIKK-YPKZDWGUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.92, ALogP -0.21, HBA 13, HBD 4, PSA 201.84, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccncc3Sc3ncccc32)cc1
InChIKey: MCAFOYSTIYKTMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BSWOSCVIIBQRSU-ONQAJTMQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1764.07
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccc(Br)cc2)nn1)C(=O)NO
InChIKey: UXRAMOLZOMAZEI-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.29, ALogP 1.75, HBA 6, HBD 4, PSA 121.17, QED 0.4