lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Oc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: VIHOHZNCXCFUNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.38, ALogP 6.39, HBA 2, HBD 0, PSA 22.12, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cccnc2)cc1
InChIKey: VQUARJCMNGAQJX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 4329 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(Cc2cc3ccccc3cc2-c2cncc(OC)c2)cc1
InChIKey: QUWZZCOGVFPHNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cncc(OC)c2)cc1
InChIKey: CLQYWOZOJFULEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.46, ALogP 5.52, HBA 4, HBD 0, PSA 40.58, QED 0.44
Compound (SMILES): CCOCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: SROCTROBBQZOCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 985.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 517.48, ALogP 5.73, HBA 6, HBD 1, PSA 59.39, QED 0.34
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCOC(C)C)s1
InChIKey: NIEVKORINPXEDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1761.1 nM (pChEMBL 5.75)
Descriptors: MW 531.51, ALogP 6.12, HBA 6, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCNC(C)C)s1
InChIKey: QKHVDXJTWUVYMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 7179.1 nM (pChEMBL 5.139999866485596)
Descriptors: MW 530.53, ALogP 5.7, HBA 6, HBD 2, PSA 62.19, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCN(C)C)s1
InChIKey: PMRSQJWWRFFSLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1269.4 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.5, ALogP 5.26, HBA 6, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1
InChIKey: YESMHTZZRUQNPZ-KOLCDFICSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 300.34, ALogP -0.38, HBA 5, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIKey: JTEZZZAMYIVVNR-SCZZXKLOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.31, ALogP -0.68, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CS(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)NO
InChIKey: SOONHHZPGHUUEI-UHNVWZDZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 224.24, ALogP -2.11, HBA 5, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: OSKIRYSKGDEIOG-WTWMNNMUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 777.97, ALogP -0.94, HBA 10, HBD 11, PSA 318.75, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIKey: FRGIPEISBWOFTB-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.69, ALogP -0.03, HBA 8, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1
InChIKey: BFRIAAVTFJTDNK-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 518.66, ALogP -0.53, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCc1ccccc1
InChIKey: JWBDWIPMULOSQP-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.72, ALogP -0.21, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: RSDWFRPCZDPSCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.55, ALogP 4.5, HBA 6, HBD 0, PSA 74.6, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: RSDWFRPCZDPSCL-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.55, ALogP 4.5, HBA 6, HBD 0, PSA 74.6, QED 0.48
Compound (SMILES): CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: RSDWFRPCZDPSCL-HSZRJFAPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.55, ALogP 4.5, HBA 6, HBD 0, PSA 74.6, QED 0.48
Compound (SMILES): CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: ASPRDSYVTZWITC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.54, ALogP 4.64, HBA 6, HBD 0, PSA 74.6, QED 0.46
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)c3sccc3n2)c2cn[nH]c2c1
InChIKey: GXJBABITGPOFCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in PIP3 formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: WGLILLWPZIBWTQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.44, ALogP -0.01, HBA 7, HBD 3, PSA 133.63, QED 0.57
Compound (SMILES): COc1cncc(-c2cc3ccc(OC)cc3cc2Cc2ccccc2)c1
InChIKey: UGPYCDBPIUIBHR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 2936 nM (pChEMBL 5.53000020980835)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(Cc2cc3ccccc3cc2-c2cncc3ccccc23)cc1
InChIKey: IBJILWXERUCTCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.47, ALogP 6.65, HBA 2, HBD 0, PSA 22.12, QED 0.35
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cncc3ccccc23)cc1
InChIKey: PJPQHGIQKGIZJJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.5, ALogP 6.66, HBA 3, HBD 0, PSA 31.35, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: WWWMWNQAHZDEPH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 24003 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.39, ALogP 5.14, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2cc3ccccc3cc2-c2cccnc2)cc1F
InChIKey: LASPENKOVSEGST-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 19816 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.38, ALogP 5.28, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: XOMLMJSCDDLODI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 293.37, ALogP 2.82, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
InChIKey: RRDCFLPDCXWHHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): CCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: SXZPDRHCLNZYOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: ZDKAQGINSFSQDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 353.43, ALogP 2.84, HBA 7, HBD 2, PSA 99.52, QED 0.7
Compound (SMILES): Cl.O=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: FAGYXEUZFUSTDW-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): Cl.O=C1C[C@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: FAGYXEUZFUSTDW-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COC(=O)c1coc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NKKPANFCGMJOFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 413.45, ALogP 3.55, HBA 6, HBD 0, PSA 76.82, QED 0.55
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCOc2ccccc2)s1
InChIKey: SYYJKQJOSWHETE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 7032.2 nM (pChEMBL 5.150000095367432)
Descriptors: MW 565.53, ALogP 6.78, HBA 6, HBD 1, PSA 59.39, QED 0.26
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C
InChIKey: WUUYGYKWRVUCMO-JLJGJNDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): COc1ccc(-n2nnc(SCC(=O)c3ccc(O)c(O)c3)n2)cc1
InChIKey: XFGCQBHXICCEGF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: PKGQDPNUCJTZSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-fused human MLK3
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 354.41, ALogP 4.34, HBA 2, HBD 2, PSA 54.12, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: BFKOYMDZLSTZJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-fused human MLK3
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.46, ALogP 5.12, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COc1ccccc1
InChIKey: CPGGOOQRRLWNII-BVSLBCMMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.69, ALogP -0.76, HBA 8, HBD 8, PSA 227.54, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1N
InChIKey: ODVJWTNVNKSNDC-YYWHXJBOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.68, ALogP -0.94, HBA 8, HBD 9, PSA 244.33, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1
InChIKey: ZWFKJQUSBJZKNB-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.7, ALogP -1.46, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: ASPRDSYVTZWITC-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.54, ALogP 4.64, HBA 6, HBD 0, PSA 74.6, QED 0.46
Compound (SMILES): CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: ASPRDSYVTZWITC-HSZRJFAPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 459.54, ALogP 4.64, HBA 6, HBD 0, PSA 74.6, QED 0.46
Compound (SMILES): CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: ZFKIBWYUMBAGLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 471.58, ALogP 4.51, HBA 7, HBD 0, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: ZFKIBWYUMBAGLZ-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.58, ALogP 4.51, HBA 7, HBD 0, PSA 83.83, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt Ser 473 phosphorylation in PTEN-null human U87MG cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)c(F)c2)CC1
InChIKey: RKKQUNNKTWJTLY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 504.61, ALogP 4.66, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2F)CC1
InChIKey: ACIMELNVMJNHRK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.61, ALogP 4.66, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): N#Cc1ccc(C(=O)c2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: PGRBQXJXJWLSFB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 9639 nM (pChEMBL 5.019999980926514)
Descriptors: MW 334.38, ALogP 5, HBA 3, HBD 0, PSA 53.75, QED 0.5
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1cc2ccccc2cc1-c1cccnc1
InChIKey: NCJRHWNXUZJLDK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 11307 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.36, ALogP 6.03, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): CCN(Cc1cc(Cl)cc(Cl)c1Cl)c1ccc2nc(N)nc(N)c2c1
InChIKey: LAQLUYMJSYVNIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.71, ALogP 4.78, HBA 5, HBD 2, PSA 81.06, QED 0.62
Compound (SMILES): CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: DUDMSPQMEYHILF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.45, ALogP 3.23, HBA 7, HBD 2, PSA 99.52, QED 0.66
Compound (SMILES): CCCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: KRNZWFKAPBBIRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.46, ALogP 4.36, HBA 5, HBD 2, PSA 81.06, QED 0.55
Compound (SMILES): CCCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: YVRSSTXQDABQOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.48, ALogP 3.62, HBA 7, HBD 2, PSA 99.52, QED 0.61
Compound (SMILES): CCCCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: XROWQZMGTMLPOY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.49, ALogP 4.75, HBA 5, HBD 2, PSA 81.06, QED 0.51
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OC
InChIKey: KPDRLZMGHJWHQC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3cc[nH]c3c2)cc1OC
InChIKey: UXKAONQBOGJYCN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DMTPQYQQHYOTQM-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 expressed in HEK293T cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.06
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2oc(-c3ccccc3)cc21
InChIKey: KUGRYKPJVWPSLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 5.43, HBA 4, HBD 0, PSA 50.52, QED 0.51
Compound (SMILES): CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: AKMIHZSKBZGYES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 4.24, HBA 6, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): COC(=O)c1coc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: HMILUIFVMYFSEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 426.44, ALogP 3.97, HBA 7, HBD 0, PSA 85.78, QED 0.58
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2oc(-c3ccccc3)cc21
InChIKey: VMIRJSPUFWFFPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 444.51, ALogP 5.85, HBA 5, HBD 0, PSA 59.48, QED 0.4
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIKey: VNJJARMKEXNMBM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.94, ALogP 5.28, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: QMLALHXGVBGFIC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in baculovirus insect cell system
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.46, ALogP 3.8, HBA 4, HBD 2, PSA 63.49, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCCO)c13)CNC2=O
InChIKey: SRZPGKHRQCVEAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-fused human MLK3
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.49, ALogP 4.19, HBA 4, HBD 2, PSA 63.49, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: HSWWFIPPMAFLPH-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of human DLK expressed in baculovirus insect cell system
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 426.52, ALogP 4.58, HBA 4, HBD 2, PSA 63.49, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)Cc1ccccc1
InChIKey: RBZMSTJYVNMKDQ-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 518.66, ALogP -0.99, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)Cc1ccccc1
InChIKey: YSVNWIKGOPNLJC-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.69, ALogP -1.28, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: NEFZBDYSATZNQW-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 574.73, ALogP -1.07, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: ZFKIBWYUMBAGLZ-XMMPIXPASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.58, ALogP 4.51, HBA 7, HBD 0, PSA 83.83, QED 0.43
Compound (SMILES): CC(=O)N1CCCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: MKXSYFWGSGRTSW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 500.65, ALogP 4.91, HBA 7, HBD 0, PSA 87.28, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCC3)cc2)CC1
InChIKey: ADOGIYWBFYMGSQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.59, ALogP 4.13, HBA 7, HBD 0, PSA 87.28, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCc3ccc(Cl)cc3)cc2)CC1
InChIKey: NOZGXEBRZYDFFQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.02, ALogP 4.45, HBA 7, HBD 0, PSA 87.28, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1
InChIKey: RJGFZGFSANVVJI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 500.65, ALogP 4.91, HBA 7, HBD 0, PSA 87.28, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(=O)O)B(O)O
InChIKey: QZQMHVURPDKZHO-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 expressed in HEK293T cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 218.02
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(N)=O)B(O)O
InChIKey: RYWOUVPMSNURME-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 expressed in HEK293T cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 217.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1B(O)O)C(C)C
InChIKey: MSUFTSQCNKNUBM-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 expressed in HEK293T cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.11
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccc(Cl)cc1
InChIKey: AFCLEMNPGSUBDT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.78, ALogP 1.41, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: NSGGYUGNVVGXHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 454.5, ALogP 4.67, HBA 7, HBD 0, PSA 85.78, QED 0.52
Compound (SMILES): O=C1CC(CN2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: GQRXUEXACDINRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 356.4, ALogP 2.62, HBA 4, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OC3CCCC3)ccc2-1
InChIKey: FNZIPRHNOOCRHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1 expressed in CHO cells assessed as MKK4 phosphorylation
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.55, ALogP 5.12, HBA 4, HBD 2, PSA 63.49, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: QSXCIEIRBMLHBG-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.7, ALogP -1.46, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: CAYITTHZMWOCNB-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.66, ALogP -0.99, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: DIXFVPTYQCGGDJ-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 561.69, ALogP -1.28, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CC(C)C)cc1C2=O
InChIKey: DQTQLAJAUOMDGR-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1C2=O
InChIKey: FMNQZFNPAISLBL-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 550.62, ALogP 0.54, HBA 8, HBD 6, PSA 202.58, QED 0.21
Compound (SMILES): NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN)cc1C2=O
InChIKey: BPBFDGSXCLVKHI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.35, ALogP 0.26, HBA 6, HBD 4, PSA 144.38, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O
InChIKey: VWWXUMMZZXKWJM-KYJUHHDHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 646.7, ALogP 1.71, HBA 8, HBD 6, PSA 202.58, QED 0.12
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@H](C)N)cc1C2=O
InChIKey: HDFXTITYHSXVMQ-RYUDHWBXSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.51, ALogP -0.73, HBA 8, HBD 6, PSA 202.58, QED 0.23
Compound (SMILES): NCCCC[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIKey: GYPAMPKNFPDEAE-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 608.7, ALogP -0.52, HBA 10, HBD 8, PSA 254.62, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)cc1C2=O
InChIKey: VUFPPHKRSROETE-VXKWHMMOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 664.73, ALogP -2.25, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
InChIKey: DYLHJNWFUXMPCG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 522.6, ALogP 4.77, HBA 7, HBD 0, PSA 87.28, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN(C)C)C1=O
InChIKey: XHTANTIBUJVBIZ-PKTNWEFCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 26323 nM (pChEMBL 4.579999923706055)
Descriptors: MW 547.68, ALogP 2.2, HBA 5, HBD 2, PSA 98.98, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNc2ccccn2)C1=O
InChIKey: OEIGIBOHBGEWLY-NGDRWEMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 8734 nM (pChEMBL 5.059999942779541)
Descriptors: MW 596.71, ALogP 3.14, HBA 6, HBD 3, PSA 120.66, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/NC(=N)N)C1=O
InChIKey: DBDVRJVEKWLHPY-AXIZJSBMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 574.66, ALogP 1.1, HBA 6, HBD 5, PSA 170, QED 0.14
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCCO)n2Cc1ccccc1
InChIKey: VTFCZAWGUWVLNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma catalytic domain
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.51, ALogP 2.08, HBA 8, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KPUJIYGVRZRAEP-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 574.73, ALogP -1.07, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: NPTUZPVDXLUVJU-WIRXVTQYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 4604 nM (pChEMBL 5.340000152587891)
Descriptors: MW 562.72, ALogP 1.86, HBA 6, HBD 6, PSA 172.2, QED 0.1
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: OCZVFIOUSILBIJ-RBQQCVMASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 530.58, ALogP 3.29, HBA 7, HBD 3, PSA 144.04, QED 0.21
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)CN)cc1C2=O
InChIKey: OBNXAASLBRHPRU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.45, ALogP -1.51, HBA 8, HBD 6, PSA 202.58, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O
InChIKey: XEYBQNZAXCGCIS-PNNQTHCFSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): O=C(CNC(=O)[C@@H]1CCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]3CCCN3)cc1C2=O
InChIKey: LKMNTIQVLRBUFZ-VXKWHMMOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 546.58, ALogP 0.08, HBA 8, HBD 6, PSA 174.6, QED 0.23
Compound (SMILES): NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN)cc1C2=O
InChIKey: CAKAFBCKHAQHAF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.4, ALogP 1.04, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O
InChIKey: VNFAEYOJEMFPBE-ACHIHNKUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 2.49, HBA 8, HBD 6, PSA 202.58, QED 0.1
Compound (SMILES): C[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H](C)N)cc1C2=O
InChIKey: JDMOZUMYYLCUEW-KBPBESRZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP 0.05, HBA 8, HBD 6, PSA 202.58, QED 0.21
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIKey: LLWCZKJYRRFFEA-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 636.75, ALogP 0.26, HBA 10, HBD 8, PSA 254.62, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCNC(=N)N)cc1C2=O
InChIKey: ACMGEEZJVIQSKY-ZEQRLZLVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 692.78, ALogP -1.47, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O
InChIKey: GZSRYXFEOPUBAT-LZDLRQINSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 2.1, HBA 8, HBD 6, PSA 202.58, QED 0.16
Compound (SMILES): CC(C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)C(C)C)cc1C2=O
InChIKey: AFLSUIPCIYCKGF-UIOOFZCWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN)ccc1C2=O
InChIKey: URCXCDVPOJNFRK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.4, ALogP 1.04, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)Cc3ccccc3)ccc1C2=O
InChIKey: PLOZSLKKRWCTBF-ACHIHNKUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 2.49, HBA 8, HBD 6, PSA 202.58, QED 0.1
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIKey: PMDPBRYUGWJNJE-QHHAFSJGSA-N
Target: Nuclear receptor subfamily 0 group B member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15466
Assay: Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintillation counting relative to 3-Cl-AHPC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.92, ALogP 6.71, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: RNSWXWFQTKBNOT-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.02, ALogP 4.83, HBA 5, HBD 4, PSA 97.04, QED 0.31
Compound (SMILES): COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: PSHCEXAQPYCQDU-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.08, ALogP 4.85, HBA 6, HBD 4, PSA 106.27, QED 0.24
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WTQDFMWCMKSXGH-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 538.07, ALogP 5.56, HBA 5, HBD 4, PSA 97.04, QED 0.22
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FBIBREHNRFMLIZ-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 518.63, ALogP 3.05, HBA 4, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: YBCXRFXRMKTZQS-ZNZIZOMTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 504.61, ALogP 2.66, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O
InChIKey: GQPNXZXCXCXNAT-MUEKUWCCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 2832 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.58, ALogP 2.27, HBA 4, HBD 2, PSA 95.74, QED 0.53
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: MOSWJCBKXGNCIG-IKNSNWIESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR expressed in COS7 cells assessed as inhibition of 1,25-Dihydroxyvitamin D3-induced response by transient transcription assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.8, ALogP 7.29, HBA 3, HBD 3, PSA 60.69, QED 0.32
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: GRHLVEDNKGFBSH-JJUOAUQGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR assessed as receptor transactivation by transient transcription assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 534.83, ALogP 7.68, HBA 3, HBD 3, PSA 60.69, QED 0.29