lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
InChIKey: HWSZZBTVVLTRPO-KRWDZBQOSA-N
Target: Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) (SINGLE PROTEIN), Escherichia coli
UniProt: E2QDN0
Assay: Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.54, ALogP 3.33, HBA 7, HBD 4, PSA 152.69, QED 0.28
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: SHTXMWXRCCYBMW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.52, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccccc4Cl)cc3)ccc2C1
InChIKey: KTDMCLCTLWFDGI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4cccc(Cl)c4)cc3)ccc2C1
InChIKey: QXQYXUMJJNTKCX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2C1
InChIKey: BXCOFLLLXKXLRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: LZYYQXOPZXIZAG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.55, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: IOHAOIFSDVOIOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.58, ALogP 5.83, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: GLGPWCKZXKIUPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.6, ALogP 6.22, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: ZLENJXHJTDYRCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.55, ALogP 5.28, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CN(C)CC1CCc2cc(NCc3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: OYEJDXFRODAUIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.54, ALogP 5.63, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): CN(C)CC1CCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: BMCLCCGIUCWIFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.58, ALogP 4.82, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CN(C)CC1CCc2cc(OC(=O)c3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: QNKNWRNJWYKTFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.51, ALogP 5.24, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CN(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: QSERVTYJHOTWQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 416.95, ALogP 6.15, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CCN(CC)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: RAERFBHNHNDJIP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.01, ALogP 6.93, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CN(CCc1ccccc1)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: JTXPQHDLXYZOSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.08, ALogP 7.76, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): CN(CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1)c1ccccc1
InChIKey: VIMHLPANVVNLHI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.02, ALogP 7.73, HBA 2, HBD 1, PSA 32.34, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCOCC1)=C2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: YIIMZTFOEUJCDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.99, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XVBWALYMZPABOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 442.99, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCCC1)=C2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ORAHRHNNZIPNAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 457.02, ALogP 7.07, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1CCN(CC2=Cc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)cc4)cc3CC2)CC1
InChIKey: FDETUXPYZUNHKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.03, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CNCC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1.O=C(O)C(F)(F)F
InChIKey: JAVYUHYRDNLJMZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.93, ALogP 5.81, HBA 2, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): CN(CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1)C(=O)OC(C)(C)C
InChIKey: ZVCPPKSMURBTJL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.04, ALogP 7.46, HBA 3, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: NMNBOSLYDRABPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.96, ALogP 6.07, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: LWFDTOZBSGDPLO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.99, ALogP 6.46, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCOC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: NRJDAIMVDICODS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 474.99, ALogP 6.68, HBA 3, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CCNC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: ZMPLZHPKJQBOPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474, ALogP 6.25, HBA 2, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccccc2)cc1
InChIKey: QQNJJXBJUFOPQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.55, ALogP 6.03, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN3CCCC3)=C4)cc2)cc1
InChIKey: XBNMTFCAASXMHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.57, ALogP 6.34, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN3CCCC3)=C4)cc2)cc1
InChIKey: ANNTXYLVBKCZHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 438.57, ALogP 6.04, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): NC(=S)N/N=C/c1cccc(F)c1
InChIKey: HPLRKDWFIJZYMV-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C/c1ccc(F)cc1
InChIKey: RDFBIASNXIDXSK-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C/c1ccco1
InChIKey: ZLHKUOXVUSHCLN-XBXARRHUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 169.21, ALogP 0.45, HBA 3, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1ccc[nH]1
InChIKey: DYBBJPJQYIJFJO-RUDMXATFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 168.23, ALogP 0.18, HBA 2, HBD 3, PSA 66.2, QED 0.34
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccccc2c1
InChIKey: YGAUDXIKISOSGC-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.31, ALogP 2.01, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): Cn1cc(/C=N/NC(N)=S)c2ccccc21
InChIKey: GBYGDAYEMDUQKP-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.31, ALogP 1.35, HBA 3, HBD 2, PSA 55.34, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(N)=S
InChIKey: OPTOHAXPYRWXHN-AWNIVKPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.31, ALogP 1.64, HBA 2, HBD 3, PSA 66.2, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VHNFRNTVRLAIBR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.54, ALogP 6.17, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2
InChIKey: CFUUSJFFQOJXBU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.52, ALogP 5.11, HBA 5, HBD 1, PSA 51.45, QED 0.65
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCO2
InChIKey: TUGHBCXQTCPDTB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.49, ALogP 4.56, HBA 6, HBD 1, PSA 60.68, QED 0.68
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2
InChIKey: LLTPBNKXSYWJPS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.49, ALogP 4.65, HBA 6, HBD 1, PSA 60.68, QED 0.67
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CSC2
InChIKey: KKWGEXKIRPFRKL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.56, ALogP 5.37, HBA 6, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(C)cc4C)c(C)nn13)CCC2
InChIKey: QLDOBVCXNIUGPV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.52, ALogP 5.41, HBA 4, HBD 1, PSA 42.22, QED 0.66
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4cc(C)c(OC)cc4C)c(C)nn13)CCC2
InChIKey: ZQOSUCBMFVYGJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.55, ALogP 5.42, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4c(C)cc(OC)cc4C)c(C)nn13)CCC2
InChIKey: YFNGKGYGTYBNSY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.55, ALogP 5.42, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIKey: LDIOUQIXNSSOGU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.94, ALogP 5.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(Cl)cc4Cl)c(C)nn13)CCC2
InChIKey: QGDKVBACZDAUJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.36, ALogP 6.1, HBA 4, HBD 1, PSA 42.22, QED 0.56
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC(F)F)cc4Cl)c(C)nn13)CCC2
InChIKey: FGOBMMBNSOPRGB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.92, ALogP 6.05, HBA 5, HBD 1, PSA 51.45, QED 0.49
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12
InChIKey: AJUSHXCANNUJMW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 372.9, ALogP 5.28, HBA 5, HBD 1, PSA 51.45, QED 0.64
Compound (SMILES): CCC(CC)Nc1c(C)c(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12
InChIKey: PXSMAGHDBXPHEK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.93, ALogP 5.58, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCO2
InChIKey: YLIDHLLMFUVJLQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.91, ALogP 4.9, HBA 6, HBD 1, PSA 60.68, QED 0.64
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)COC2
InChIKey: WKPMOOPAHTUXTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.91, ALogP 5, HBA 6, HBD 1, PSA 60.68, QED 0.63
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)OCC2
InChIKey: YBMGGKSGVALVNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.91, ALogP 4.9, HBA 6, HBD 1, PSA 60.68, QED 0.64
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
InChIKey: DTNUQCRCHKWJCE-PKLMIRHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 410.45, ALogP 1.03, HBA 8, HBD 1, PSA 101.98, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
InChIKey: XCTNLNITUUOHNO-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.48, ALogP 1.42, HBA 8, HBD 1, PSA 101.98, QED 0.69
Compound (SMILES): CC[C@@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1
InChIKey: PNCYZOJJIHDBQW-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 438.51, ALogP 1.81, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OC
InChIKey: QQBQKXDOFNGQJS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.43, ALogP 4.03, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): CCCOc1cc2c(N3CCCC(c4ccccc4)C3)ncnc2cc1OC
InChIKey: ADRRQOWUXMNGNP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 377.49, ALogP 4.81, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): CCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: UDZQOXYZTWUXKL-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.46, ALogP 3.75, HBA 3, HBD 3, PSA 68.36, QED 0.32
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(CCF)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: RYJKZDLYHRDHFV-ZHACJKMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.48, ALogP 4.01, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQCWQIOZJSBQCJ-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.49, ALogP 4.14, HBA 3, HBD 3, PSA 68.36, QED 0.3
Compound (SMILES): c1ccc2c(NCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: CMHPNWZOHZNFLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 367.54, ALogP 4.42, HBA 4, HBD 1, PSA 37.39, QED 0.7
Compound (SMILES): c1ccc2c(NCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: GMQZFOMNKDBEQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.56, ALogP 4.81, HBA 4, HBD 1, PSA 37.39, QED 0.63
Compound (SMILES): c1ccc2c(NCCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: RMOFGAOSNXMCIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.59, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): c1ccc2c(NCCCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: PWPZNYJSIAPFAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 409.62, ALogP 5.59, HBA 4, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): c1ccc2c(NCCCCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: YEDTVNQWFBUMMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 423.65, ALogP 5.98, HBA 4, HBD 1, PSA 37.39, QED 0.43
Compound (SMILES): O=c1c2ccc(OCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2oc2ncccc12
InChIKey: BFOOQYHXKGWIBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 507.63, ALogP 7.21, HBA 6, HBD 1, PSA 77.25, QED 0.16
Compound (SMILES): c1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CYAYCBCGPZWTLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 526.73, ALogP 8.71, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)-c3ccccc3C4)c3c(nc2c1)CCCC3
InChIKey: ASEDWXNMPGNYLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 561.17, ALogP 9.36, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)-c3ccccc3C4)c3c(nc2c1)CCCC3
InChIKey: QUXSCHHIUKJGMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 595.62, ALogP 10.01, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): Clc1ccc2c(NCCCCCCCOc3ccc(-c4cc5ccccc5o4)cc3)c3c(nc2c1)CCCC3
InChIKey: YKUWYPPZSUFMOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 539.12, ALogP 9.62, HBA 4, HBD 1, PSA 47.29, QED 0.17
Compound (SMILES): Clc1ccc2c(NCCCCCCCOc3cccc(-c4cc5ccccc5o4)c3)c3c(nc2c1)CCCC3
InChIKey: WJLFEPIYIQDTHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.12, ALogP 9.62, HBA 4, HBD 1, PSA 47.29, QED 0.17
Compound (SMILES): c1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: NQXQNWAFOUTKOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.75, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: FBQCDJRSCUVUFL-SQNIBIBYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.5, ALogP 4.16, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1)NO
InChIKey: KFKMAKYLZATHBX-CCEZHUSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 411.51, ALogP 4.69, HBA 3, HBD 4, PSA 77.15, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3ccccn3)[nH]c3ccccc23)cc1)NO
InChIKey: ZGMGPVWCRBYHRT-OUKQBFOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 412.49, ALogP 4.08, HBA 4, HBD 4, PSA 90.04, QED 0.15
Compound (SMILES): COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: XRYFNEGYEABDIE-ZHACJKMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 442.52, ALogP 4.09, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO
InChIKey: VUJJQKQOQDBDEW-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.53, ALogP 4.75, HBA 4, HBD 4, PSA 77.15, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: JUFMUTAMQLDDPW-VAWYXSNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 31240 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 4.29, HBA 5, HBD 4, PSA 103.18, QED 0.14
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: OBWNLXZLIGARLU-OUKQBFOZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.52, ALogP 4.32, HBA 3, HBD 4, PSA 77.15, QED 0.21