lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(S(C)(=O)=O)n5)CC4)cccc3[nH]2)cc1
InChIKey: QCZSISOQQMNQRF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by competition binding assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.66, ALogP 4.04, HBA 7, HBD 1, PSA 95.08, QED 0.41
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
InChIKey: IPEMCIBPDYCJLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone receptor by radioligand displacement assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.63, ALogP 6.81, HBA 5, HBD 1, PSA 69.93, QED 0.39
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: BBCHXERJCYULCI-VGSWGCGISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 431.98, ALogP 4.66, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N)ncn3)cccc2s1
InChIKey: BHESLGXYAUGTJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.43, ALogP 5.11, HBA 7, HBD 2, PSA 103.02, QED 0.42
Compound (SMILES): CC(C)[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: KFAFGGMHZZLQQM-HXOBKFHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 448.44, ALogP 5.18, HBA 3, HBD 1, PSA 49.57, QED 0.66
Compound (SMILES): CC(C)[C@H](N)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: HSLXUGSHYBHXSU-JPYJTQIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.99, ALogP 4.52, HBA 3, HBD 1, PSA 49.57, QED 0.76
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1)C(C)C
InChIKey: IUHYYYUXPSCOGY-CJAUYULYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 537.51, ALogP 4.69, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: ROSDSGGMKIYLIM-ZBLYBZFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 531.12, ALogP 4.77, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2c(F)cccc2[C@@H](NC(=O)C2CNC2)C(C)C)CC1
InChIKey: XWVUILPYFRWOKA-BCHFMIIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 545.1, ALogP 4.05, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: TVCZNUJSXSNMJP-BCHFMIIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 519.52, ALogP 4.55, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)C1CN(C)C1)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: SYIWIZYUJLMOJX-HRFSGMKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 545.55, ALogP 4.9, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: UEEPYVNQGOAEPV-DFHRPNOPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.13, ALogP 4.63, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): CCC1SC(Nc2ccccc2C)=NC1=O
InChIKey: CWOSTWNWVJUZID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 234.32, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCC1(C)SC(Nc2ccccc2F)=NC1=O
InChIKey: UJZJHJRRZZBJMC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 252.31, ALogP 3.04, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CCC1(C)SC(NC2C(C)(C)C2(C)C)=NC1=O
InChIKey: WDCSIJCNNMQBAJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 254.4, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CCCC1(C)SC(NC2C(C)(C)C2(C)C)=NC1=O
InChIKey: MIRXZMLRTBPWJN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 268.43, ALogP 3.2, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCC1(C)SC(NC23CCC(CC2)C3)=NC1=O
InChIKey: GJACSEPSTCDTAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.38, ALogP 2.71, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CCCC1(C)SC(NC23CCC(CC2)C3)=NC1=O
InChIKey: AHJNFAANFINZEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 266.41, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCC1(C)SC(NC2C3CCC2CC3)=NC1=O
InChIKey: XMGUIUDPFNFXJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 252.38, ALogP 2.56, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CCCC1(C)SC(NC2C3CCC2CC3)=NC1=O
InChIKey: COIJIICCCMYJIE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1N=C(NC23CC4CC(CC2C4)C3)SC12CCCC2
InChIKey: GXHSOLWRHSMNFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.43, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CCC1(CC)SC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
InChIKey: QMDWLXIFIFSDGY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.48, ALogP 3.73, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): O=C1N=C(NC23CC4CC(CC(C4)C2)C3)SC12CCCC2
InChIKey: MVFLUCKINXQRGZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.46, ALogP 3.49, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: NLIRDIJPNPPVES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE after 20 mins by Ellman's method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 427.59, ALogP 7.56, HBA 3, HBD 0, PSA 25.61, QED 0.22
Compound (SMILES): CC(C)c1nc(N(c2ccnn2C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: QXGJQEHPOAIUQX-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 547.61, ALogP 2.84, HBA 9, HBD 3, PSA 158.74, QED 0.33
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1F)CO2)c1ccccc1
InChIKey: SZPPHNMVCBJCRW-HMTLIYDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.47, ALogP 3.64, HBA 6, HBD 1, PSA 79.25, QED 0.49
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1F)CS2)c1ccccc1
InChIKey: WVAOLSBXBIROBU-HMTLIYDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.54, ALogP 4.35, HBA 6, HBD 1, PSA 70.02, QED 0.43
Compound (SMILES): COc1cccc(-n2c(=O)c(Cc3c(F)cccc3F)nn(C[C@H](N)c3ccccc3)c2=O)c1
InChIKey: ZUSYMUVSTOUTAU-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.47, ALogP 2.97, HBA 7, HBD 1, PSA 92.14, QED 0.45
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccccc3OC)ccc2n1Cc1ccccc1
InChIKey: BJSLQLIMUNKZIO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by calcium mobilization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.62, ALogP 4.68, HBA 6, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2c(F)cccc2[C@@H](N)C(C)C)CC1
InChIKey: BZWODPNHESLPFA-HXOBKFHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.01, ALogP 4.67, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: IAFZXRBYEMJVFW-ZHRRBRCNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.43, ALogP 5.32, HBA 3, HBD 1, PSA 49.57, QED 0.63
Compound (SMILES): CNCCN[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: UPPWDLKGVZSHCS-NLFFAJNJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.08, ALogP 4.51, HBA 4, HBD 2, PSA 47.61, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: DJUMIBAWSMGVLY-CLOONOSVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 503.06, ALogP 4.04, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: IPSFANQKYGITFT-BCHFMIIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 533.09, ALogP 4.05, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: CETOWTIWZXCWLA-WINIVTDRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 549.54, ALogP 4.56, HBA 5, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)[C@@H](C)N)C(C)C)CC1
InChIKey: BGNHNMCZDLGXJG-UDCNLSRBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 549.54, ALogP 4.69, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: FISNMOAZOFAUNZ-PIKZIKFNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 547.57, ALogP 5.29, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)C2CNC2)C(C)C)CC1
InChIKey: WKJNPGWIMYANRU-WINIVTDRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 561.55, ALogP 4.56, HBA 5, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): CCC1(C)SC(NC2CCCCC2)=NC1=O
InChIKey: HUSBDBOEELVCKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 240.37, ALogP 2.71, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CCCC1(C)SC(NC2CCCCC2)=NC1=O
InChIKey: NSCDVAPHBMDBSY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 254.4, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCC1(C)SC(NCC2CCCCC2)=NC1=O
InChIKey: GTQGEQUWUJUZPN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 254.4, ALogP 2.95, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCCC1(C)SC(NCC2CCCCC2)=NC1=O
InChIKey: QFAZDDSXCQFUSQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 268.43, ALogP 3.34, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCC1(C)SC(NC2CCCCCC2)=NC1=O
InChIKey: BCGPLZDZWSCWQN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.4, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CCCC1(C)SC(NC2CCCCCC2)=NC1=O
InChIKey: PQXVEAATFKMFDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.43, ALogP 3.49, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CCC1(C)SC(NC2CCCCCCC2)=NC1=O
InChIKey: YRMKTQIBOUAZCQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.43, ALogP 3.49, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CCCC1(C)SC(NC2CCCCCCC2)=NC1=O
InChIKey: SBTHYUAUBLEDJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.45, ALogP 3.88, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCC1(C)SC(NC23CC4CC(CC2C4)C3)=NC1=O
InChIKey: NKXZODWCNYSDGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 2.95, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCCC1(C)SC(NC23CC4CC(CC2C4)C3)=NC1=O
InChIKey: MHAULOOPSFGBFE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.45, ALogP 3.34, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CCC1(C)SC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
InChIKey: CSJKLKPBROBUJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.45, ALogP 3.34, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCCC1(C)SC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
InChIKey: MMJBPTTWVJRLJG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.48, ALogP 3.73, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCC1(CC)SC(NC2CCCCCCC2)=NC1=O
InChIKey: RRKMMOVWARNROX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.45, ALogP 3.88, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1N=C(NC2CCCCCCC2)SC12CCCC2
InChIKey: JRXIMHQYNOCOAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.44, ALogP 3.63, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CCC1(CC)SC(NC23CC4CC(CC2C4)C3)=NC1=O
InChIKey: AMSJQALMTUAGIU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.45, ALogP 3.34, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(=O)c1c(-c2ccc(OCCCCCCCN(C)Cc3ccccc3)cc2)oc2ccccc12
InChIKey: BPXXDQJYLUMYSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE after 20 mins by Ellman's method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 469.63, ALogP 7.76, HBA 4, HBD 0, PSA 42.68, QED 0.15
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccccc2)cc1)Cc1ccccc1
InChIKey: HBYBQDJZTXGWDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE after 20 mins by Ellman's method
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): Cc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: AHIJSWWERBQPLK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 545.72, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: ASTZQAAKBGEWAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE after 20 mins by Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 545.72, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.1
Compound (SMILES): COc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: BOVRTYYXYHNWRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 561.72, ALogP 8.8, HBA 5, HBD 0, PSA 51.91, QED 0.09
Compound (SMILES): COc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: IHWOSWQIPFQQBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 561.72, ALogP 8.8, HBA 5, HBD 0, PSA 51.91, QED 0.09
Compound (SMILES): COc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1OC
InChIKey: NDOHZAGMPVHUIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuchE after 20 mins by Ellman's method
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 591.75, ALogP 8.81, HBA 6, HBD 0, PSA 61.14, QED 0.08
Compound (SMILES): COc1cccc(-c2c(F)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: OXPSFWNPDGNKGD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.54, ALogP 3.72, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): C=C1C(Cl)=CC=C1c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: MQBKLGXUDJZCII-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.93, ALogP 4.42, HBA 5, HBD 1, PSA 70.02, QED 0.57
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3[S+](C)[O-])c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: NPMFKHYWGYDAQH-CJAHMYNBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 539.6, ALogP 3.76, HBA 7, HBD 1, PSA 102.31, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: DOXGBRWEFUKQOW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.6, ALogP 3.42, HBA 8, HBD 1, PSA 113.39, QED 0.36
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: AEOBYHAZFRJFPZ-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 545.51, ALogP 5.04, HBA 6, HBD 1, PSA 79.25, QED 0.33
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)C(c2ccccc2F)CS3)c1F
InChIKey: DDZZTYJJVYSXAZ-BGERDNNASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.56, ALogP 4.36, HBA 7, HBD 1, PSA 79.25, QED 0.39
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)C(c2ccccc2F)CS3)c1Cl
InChIKey: CAFJXNPXZRSSIV-BGERDNNASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 524.02, ALogP 4.87, HBA 7, HBD 1, PSA 79.25, QED 0.36
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CS2)c1ccccc1
InChIKey: IVIDZBGALXXDPN-FCHUYYIVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.55, ALogP 4.21, HBA 6, HBD 1, PSA 70.02, QED 0.45
Compound (SMILES): N[C@@H](Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2F)c1=O)c1ccccc1
InChIKey: LIVUUMGDWYZXRC-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.44, ALogP 3.1, HBA 6, HBD 1, PSA 82.91, QED 0.49
Compound (SMILES): COc1cccc(-c2nn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: MSAMWXAZPNGSOJ-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.47, ALogP 4.13, HBA 7, HBD 1, PSA 92.14, QED 0.36
Compound (SMILES): CCSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: OCYRZAWJCSOXDY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by calcium mobilization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.43, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(O)NC)c21
InChIKey: UYCUMHKDVRZHMW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by calcium mobilization assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 530.65, ALogP 4.79, HBA 9, HBD 4, PSA 143.58, QED 0.13
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: MOPYTTWBRBUOEQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.64, ALogP 5.44, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
InChIKey: CNZIQHGDUXRUJS-PTNHGACKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit SERCA1b expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(=O)N=C=NC(=O)OCC)OC1=O
InChIKey: GTOVAIFRHCWJNZ-OAQYLSRUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of cdc25B
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.61, ALogP 6.24, HBA 8, HBD 1, PSA 140.92, QED 0.08
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-PZRMXXKTSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): c1ccc(C/N=c2/c3ccccc3nc3n2CCCCCCC3)cc1
InChIKey: ADEFBXYZJBCHIN-FCQUAONHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.46, ALogP 4.64, HBA 3, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): Clc1ccc2/c(=N/CCCCCCCC/N=c3/c4ccc(Cl)cc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: WHHZVFMOVGVTHG-YIVISXGPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 549.55, ALogP 6.43, HBA 6, HBD 0, PSA 60.36, QED 0.23
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: QBTWRBDYIMWDCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 414.35, ALogP 3.36, HBA 7, HBD 3, PSA 132.8, QED 0.44
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)NC(C)(C)C)ncn3)cccc2s1
InChIKey: DFWCPUUEAHOEHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 544.56, ALogP 6.44, HBA 7, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: JISXMAUKSAFECY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 513.48, ALogP 4.69, HBA 7, HBD 4, PSA 147.91, QED 0.31
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2[nH]c1=O
InChIKey: QBFKAXSBCHLQJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.44, ALogP 4.42, HBA 8, HBD 3, PSA 148.77, QED 0.31
Compound (SMILES): Cn1cc(CC(N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Competitive inhibition of indoleamine-2,3-dioxygenase
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): CN1C(=O)N(C)[C@@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)CC[N+]4(C)C)C1=O
InChIKey: UEKKREMMIOJMRO-VWLOTQADSA-O
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.51, ALogP 0.79, HBA 7, HBD 3, PSA 146.03, QED 0.41
Compound (SMILES): O=C(NCCc1c[nH]c2c1C(=O)C=CC2=O)OCc1ccccc1
InChIKey: XAKWNCMQHQVHOB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 324.34, ALogP 2.42, HBA 4, HBD 2, PSA 88.26, QED 0.88
Compound (SMILES): O=C(NCCc1c[nH]c2c1C(=O)C(C1(c3ccccc3)C(=O)c3ccccc3C1=O)=CC2=O)OCc1ccccc1
InChIKey: CNPHFRBXHZLBGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 544.56, ALogP 4.81, HBA 6, HBD 2, PSA 122.4, QED 0.32
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccs1
InChIKey: PAVJYVVZIJTAHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.68, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Oc1cncc(Cl)c1
InChIKey: YCYCTDMQSTYSLJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 263.68, ALogP 2.96, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CNc1ccc(C(=O)Oc2cncc(Cl)c2)cc1
InChIKey: UYQUSBCASTURRZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 262.7, ALogP 3, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2nc(N)sc2C1
InChIKey: WIZIUHWXARABLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.63, ALogP 3.13, HBA 7, HBD 1, PSA 57.86, QED 0.7
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2nc(N)sc2C1
InChIKey: MTSRJJUOIYINNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 468.5, ALogP 4.42, HBA 6, HBD 1, PSA 48.63, QED 0.65
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: AHNMVVBJGPOWFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 427.66, ALogP 3.9, HBA 6, HBD 1, PSA 48.63, QED 0.62
Compound (SMILES): CC(C)c1nc(Nc2cc(C(C)(C)C)nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: TZCSCGOSJRDLTA-ANNPTLPBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 525.63, ALogP 4.78, HBA 8, HBD 4, PSA 133.39, QED 0.3
Compound (SMILES): CC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ZVJUHXHPEJRRMA-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 469.52, ALogP 3.48, HBA 8, HBD 4, PSA 133.39, QED 0.35
Compound (SMILES): CC(C)c1nc(N(C)c2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: QQVAHYKUYKKURO-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.54, ALogP 3.51, HBA 8, HBD 3, PSA 124.6, QED 0.4
Compound (SMILES): CC(C)c1nc(N(c2ccn(C)n2)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: KDHYTWRPZSXLTJ-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.61, ALogP 2.84, HBA 9, HBD 3, PSA 158.74, QED 0.33
Compound (SMILES): NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: LJXBRWHMXHBTHF-VKAVYKQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.77, ALogP 1.89, HBA 4, HBD 1, PSA 56.2, QED 0.87
Compound (SMILES): NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UBJUTJSKBLDPOR-SDXDJHTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.8, ALogP 2.28, HBA 4, HBD 1, PSA 56.2, QED 0.88
Compound (SMILES): NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: YFZCRTGOTFAQNL-MNDPQUGUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.83, ALogP 2.67, HBA 4, HBD 1, PSA 56.2, QED 0.86
Compound (SMILES): NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: HKCWCYUGTZIPER-JZJYNLBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 318.85, ALogP 3.06, HBA 4, HBD 1, PSA 56.2, QED 0.83
Compound (SMILES): NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: OLOJLUJCUZFPLE-UZYVYHOESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.88, ALogP 3.45, HBA 4, HBD 1, PSA 56.2, QED 0.79
Compound (SMILES): NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UXJXXAOJZYIMOU-QOCHGBHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE type 6S by Ellman's assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.91, ALogP 3.84, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccncc4)ncn3)cccc2[nH]c1=O
InChIKey: SPEZGVQUSUFDTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.44, ALogP 4.42, HBA 8, HBD 3, PSA 148.77, QED 0.31
Compound (SMILES): Nc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: GVJATBRTOXPQPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.34, ALogP 2.75, HBA 8, HBD 3, PSA 145.69, QED 0.46
Compound (SMILES): COCCNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIKey: YYNXFZSNJFLEFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.42, ALogP 3.23, HBA 9, HBD 3, PSA 140.93, QED 0.35
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@@H]4CCCO4)ncn3)cccc2[nH]c1=O
InChIKey: RBQDHWHGGZPTNU-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.43, ALogP 3.72, HBA 9, HBD 3, PSA 140.93, QED 0.39
Compound (SMILES): O=C1C=CC(=O)c2[nH]ccc21
InChIKey: QMRIWYCCTCNABA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 147.13, ALogP 0.95, HBA 2, HBD 1, PSA 49.93, QED 0.59
Compound (SMILES): CCCN1C(=O)N(C)C(C(=O)OC)(C2=CC(=O)c3[nH]ccc3C2=O)C1=O
InChIKey: REFYXRYHEVXVAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.34, ALogP 0.54, HBA 6, HBD 1, PSA 116.85, QED 0.48
Compound (SMILES): CCCN1C(=O)N(C)C(C(=O)OC)(C2=CC(=O)c3[nH]cc(CCNC(=O)OCc4ccccc4)c3C2=O)C1=O
InChIKey: PMHUEXUEJZMLGV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.54, ALogP 2, HBA 8, HBD 2, PSA 155.18, QED 0.28
Compound (SMILES): CCCN1C(=O)C(C2=CC(=O)c3[nH]cc(CCN)c3C2=O)N(C)C1=O
InChIKey: KJAQCVGEROAGJG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.37, ALogP 0.49, HBA 5, HBD 2, PSA 116.57, QED 0.75
Compound (SMILES): COc1cc([C@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO)[C@@H]2CO)cc(OC)c1O
InChIKey: WKDDUPJDCWIWAP-HCIHMXRSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.46, ALogP 2.16, HBA 9, HBD 4, PSA 127.07, QED 0.49
Compound (SMILES): COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIKey: GWDZRGQRNHELQM-NHJKQUFYSA-N
Target: Transcription factor HES-1 (SINGLE PROTEIN), Mus musculus
UniProt: P35428
Assay: Inhibition of Cy3-labeled mouse recombinant Hes1 (3-281) dimer formation expressed in Escherichia coli by microplate-based assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.57, ALogP 0.5, HBA 12, HBD 6, PSA 176.76, QED 0.25
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(N)cc2)n1
InChIKey: DVTZUKBPCGZIMH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 321.41, ALogP 4.09, HBA 6, HBD 2, PSA 68.24, QED 0.56
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: PCIRKVWUDZUJTF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.75, ALogP 4.62, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc(Cl)c1
InChIKey: UGTQFCDVHCNJNV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 268.1, ALogP 3.61, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): C#CCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2nc(N)sc2C1
InChIKey: GUCAXHFLECNGRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 425.6, ALogP 2.35, HBA 7, HBD 1, PSA 57.86, QED 0.69