lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCc1c(C(C)(C)O)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: MRFBLUAPKSWGQC-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.57, ALogP 4.37, HBA 4, HBD 4, PSA 88.59, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c[nH]c3cccnc23)cc1)NO
InChIKey: IFTQEXVGUHQLPH-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.39, ALogP 2.41, HBA 4, HBD 4, PSA 90.04, QED 0.23
Compound (SMILES): Cc1[nH]c2cncnc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: SVUXYPQGFOQKQX-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 2.12, HBA 5, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): Cc1[nH]c2nccnc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: IQUVDUWKZURIRZ-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.41, ALogP 2.12, HBA 5, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccncc23)cc1)NO
InChIKey: GYVBOCYZRIRHIA-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.4, ALogP 2.41, HBA 4, HBD 4, PSA 90.04, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c[nH]c3ncccc23)cc1)NO
InChIKey: NPRMIAORLQQEDL-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.4, ALogP 2.41, HBA 4, HBD 4, PSA 90.04, QED 0.23
Compound (SMILES): CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: YUEDCGMTPKBKTP-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.5, ALogP 3.71, HBA 4, HBD 4, PSA 90.04, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2cnc3ccccn23)cc1)NO
InChIKey: UNPUPHZKXHNIRL-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 2.19, HBA 5, HBD 3, PSA 78.66, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2cnn3ccccc23)cc1)NO
InChIKey: SSEWZEHHFFXSEU-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.4, ALogP 2.19, HBA 5, HBD 3, PSA 78.66, QED 0.27
Compound (SMILES): Cc1nn2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: IHGNUNALMOUXLG-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.42, ALogP 2.49, HBA 5, HBD 3, PSA 78.66, QED 0.26
Compound (SMILES): CCc1nn2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: MORZVCFYFONYMH-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.45, ALogP 2.75, HBA 5, HBD 3, PSA 78.66, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3ccccc3)nn3ccccc23)cc1)NO
InChIKey: ONFHYZFLYSWGHO-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.49, ALogP 3.85, HBA 5, HBD 3, PSA 78.66, QED 0.18
Compound (SMILES): Cc1nn2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(C)C
InChIKey: MSSVVTFJYSYCOY-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.5, ALogP 3.61, HBA 5, HBD 2, PSA 69.87, QED 0.35
Compound (SMILES): CCc1nn2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(C)C
InChIKey: TZNKSIBNBXCYHP-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.53, ALogP 3.87, HBA 5, HBD 2, PSA 69.87, QED 0.32
Compound (SMILES): CC(C)N(CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: OAPYFQSMYBWRFP-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.57, ALogP 4.97, HBA 5, HBD 2, PSA 69.87, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3C(=O)CO[C@@H]3C2)cc1
InChIKey: IHIYGFKADOCHGS-HOZVGSINSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 574.7, ALogP 2.79, HBA 8, HBD 2, PSA 131.47, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](O)CO[C@@H]3C2)cc1
InChIKey: LJPOEDMTSRUIGG-VCXIZWHYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 576.71, ALogP 2.58, HBA 8, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2[C@H](O)CO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WRXOMXUHPLUFRY-UYUXZHGPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 561.7, ALogP 2.15, HBA 8, HBD 4, PSA 151.42, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2[C@H](O)CO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: UAFCLVYWXFXIDE-VCXIZWHYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 576.71, ALogP 2.06, HBA 8, HBD 4, PSA 145.63, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](OC)CO[C@@H]3C2)cc1
InChIKey: IWIKROLTWKFTIX-LTRWVDLRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 590.74, ALogP 3.23, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](C)CO[C@@H]3C2)cc1
InChIKey: ZPMLVINXFALUMJ-QAJOSVNBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 574.74, ALogP 3.85, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@@H](C)CO[C@@H]3C2)cc1
InChIKey: ZPMLVINXFALUMJ-VEHNERKYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 574.74, ALogP 3.85, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](N(C)C)CO[C@@H]3C2)cc1
InChIKey: IVKSCSOGFANTIP-XCYBVLSOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 603.78, ALogP 3.15, HBA 8, HBD 2, PSA 117.64, QED 0.36
Compound (SMILES): N[C@@H](CS)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZECVRBKNIJWEHF-DCAQKATOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 314.37, ALogP -0.67, HBA 7, HBD 5, PSA 144.51, QED 0.26
Compound (SMILES): CC(C)C[C@H](N)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: BMEJTMZRLKJDST-IHRRRGAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 324.38, ALogP 0.45, HBA 6, HBD 4, PSA 144.51, QED 0.4
Compound (SMILES): NCCCC[C@H](N)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: FZCVQJGVLKLMOT-IHRRRGAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.4, ALogP -0.47, HBA 7, HBD 5, PSA 170.53, QED 0.22
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: YONMWJQXDIKEMB-IKGGRYGDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.4, ALogP 0.64, HBA 6, HBD 4, PSA 144.51, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: BTXFOEKRWVLAJQ-ULQDDVLXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 374.4, ALogP 0.35, HBA 7, HBD 5, PSA 164.74, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: TYVDYFJOUBAYDR-VGWMRTNUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 411.46, ALogP -1.08, HBA 8, HBD 6, PSA 193.84, QED 0.2
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: KCLFXHIETYMKKM-KJJMTIBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.56, ALogP 1.17, HBA 7, HBD 5, PSA 173.61, QED 0.23
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: PMHUDQFQCOGSDH-XWSJACJDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 445.48, ALogP -0.88, HBA 8, HBD 6, PSA 193.84, QED 0.19
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: KLDBPRMCEJJKCB-XWSJACJDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 445.48, ALogP -0.88, HBA 8, HBD 6, PSA 193.84, QED 0.19
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: XYJODOAAFORUMP-RCTAOEEJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 505.58, ALogP 1.37, HBA 7, HBD 5, PSA 173.61, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: TZNFXBZYEMITOS-MLNNCEHLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 471.56, ALogP 1.17, HBA 7, HBD 5, PSA 173.61, QED 0.23
Compound (SMILES): NC[C@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: UPHDDZFTIUFUGF-RDGPPVDQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.48, ALogP -0.88, HBA 8, HBD 6, PSA 193.84, QED 0.19
Compound (SMILES): CC(C)C[C@H](N)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1
InChIKey: WFUQUNVERNJHPA-IHRRRGAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 294.4, ALogP 0.12, HBA 5, HBD 5, PSA 127.39, QED 0.46
Compound (SMILES): CCCCC(Cc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: ZWRNDAOEALINEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: SXLWQWVYXFZFOS-LGUFXXKBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: YPUJBYXOCXRKCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.63, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCC(Oc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
InChIKey: MAZHKGUMMPHZIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.56, ALogP 5.95, HBA 4, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): CCCCC(Cc1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O
InChIKey: YDHGSYFSHRPUIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCc2ccccc2)c(OCCc2ccccc2)c1)C(=O)O
InChIKey: FUZCBCREAXGPEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCc2ccccc2)cc1OCCc1ccccc1)C(=O)O
InChIKey: JESZGKRZAKDISG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIKey: OBQTVQRLGOQNRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 446.59, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIKey: NWEWKNCHANFNEM-NJNXFGOHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.57, ALogP 6.59, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCC/C(=C\c1cc(OCCC2CCCCC2)ccc1OCCC1CCCCC1)C(=O)O
InChIKey: YKGAEKCVLMWPOE-NJNXFGOHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.67, ALogP 8.04, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): COc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C
InChIKey: QJSQOGJCHBXLAH-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.5, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2F)c2ccc(O)cc2o1
InChIKey: CQRAPTBRUPCULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCC(N)C(=O)NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: GHLPGALHAQWKFK-RKDJKBHHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1064.26
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MUNMIGOEDGHVLE-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1042.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ANZXJGXSHMINOI-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Agonist activity at recombinant rat vasopressin V1a receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1068.25
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1
InChIKey: JHFLYAQBLKIOKC-KJJMTIBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.58, ALogP 0.85, HBA 6, HBD 6, PSA 156.49, QED 0.28
Compound (SMILES): Nc1ccc([C@H](O)[C@@H](N)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)cc1
InChIKey: ZXANSPAKMHQCNZ-RCTAOEEJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.59, ALogP 1.04, HBA 6, HBD 6, PSA 156.49, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1
InChIKey: NNVVNVWTTVUNPH-MLNNCEHLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 441.58, ALogP 0.85, HBA 6, HBD 6, PSA 156.49, QED 0.28
Compound (SMILES): CC(C)C[C@H](N)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIKey: LMNNIZKYEQCZAB-IHRRRGAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 405.28, ALogP 1.14, HBA 4, HBD 4, PSA 101.37, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIKey: VJEUKVABBDUJCR-ULQDDVLXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 455.3, ALogP 1.04, HBA 5, HBD 5, PSA 121.6, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIKey: CSPUKTBNCMXQLD-KJJMTIBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN assessed as hydrolysis of L-Leu-p-nitroanilide after 1 hr by spectrophotometry
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 552.46, ALogP 1.87, HBA 5, HBD 5, PSA 130.47, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIKey: IKIUEYKZCHTDJN-MLNNCEHLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 after 30 mins by spectrophotometry
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 552.46, ALogP 1.87, HBA 5, HBD 5, PSA 130.47, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccco4)[nH]c3c2=O)CC1
InChIKey: KZXFKENAXRXAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 28.85 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.48, ALogP 2.11, HBA 7, HBD 2, PSA 99.5, QED 0.48
Compound (SMILES): O=c1[nH]c2cc(-c3ccco3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: PMHFWJIDPYJKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 219.54 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.9, ALogP 2.75, HBA 6, HBD 2, PSA 90.27, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(C(C)(C)C)[nH]c3c2=O)CC1
InChIKey: TVBSITAJLVQMCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 46.73 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.53, ALogP 2.15, HBA 6, HBD 2, PSA 86.36, QED 0.65
Compound (SMILES): CC(C)(C)c1cc2[nH]c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)c2[nH]1
InChIKey: BEFKXOLYWQVSKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 65.15 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.95, ALogP 2.79, HBA 5, HBD 2, PSA 77.13, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(-c4ccccc4)c[nH]c3c2=O)CC1
InChIKey: OGSNWYAXTVXXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 2, PSA 86.36, QED 0.48
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)c[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: YSERVNVKAPYDGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.94, ALogP 3.16, HBA 5, HBD 2, PSA 77.13, QED 0.49
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3Cl)c[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: JUWLAUZWOHLAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 81.51 nM (pChEMBL 7.090000152587891)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(-c4ccc(Cl)cc4)c[nH]c3c2=O)CC1
InChIKey: JIEOIQKXQCCGQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 32.61 nM (pChEMBL 7.489999771118164)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=c1[nH]c2c(-c3ccc(Cl)cc3)c[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: JXDGJSIMHCXINS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): Cc1ccc(-c2c[nH]c3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c23)cc1
InChIKey: SJIRZFMWWSEEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(-c5ccccc5)cc4)cc3c2=O)CC1
InChIKey: VKRWXXAYRDSBJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 521.62, ALogP 4.18, HBA 6, HBD 2, PSA 86.36, QED 0.34
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(-c4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: YXHHEJVBSRNEQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.04, ALogP 4.83, HBA 5, HBD 2, PSA 77.13, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1
InChIKey: FWMFZQATXSJORR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.62, ALogP 4.31, HBA 7, HBD 2, PSA 95.59, QED 0.31
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(Oc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: RDVXCHZDYQQGBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 542.04, ALogP 4.95, HBA 6, HBD 2, PSA 86.36, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc3c2=O)CC1
InChIKey: HCXQFLAZMPDFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 551.65, ALogP 4.09, HBA 7, HBD 2, PSA 95.59, QED 0.29
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: PKIRMEVDVOKPGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.07, ALogP 4.74, HBA 6, HBD 2, PSA 86.36, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1
InChIKey: KYSFXXQWQRCTBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.67, ALogP 3.97, HBA 8, HBD 2, PSA 104.82, QED 0.23
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: JCKHRVATLPVSAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.09, ALogP 4.62, HBA 7, HBD 2, PSA 95.59, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)c(-c4ccccc4)c3c2=O)CC1
InChIKey: XUHINFLVZNNVDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.62, ALogP 4.18, HBA 6, HBD 2, PSA 86.36, QED 0.34
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FLHBTQMMLVOVIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 526.04, ALogP 4.83, HBA 5, HBD 2, PSA 77.13, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3cc(-c4ccccc4)[nH]c3n(Cc3ccccc3)c2=O)CC1
InChIKey: GGTHKSKYTVWBBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.65, ALogP 4.04, HBA 7, HBD 1, PSA 75.5, QED 0.32
Compound (SMILES): O=c1c2cc(-c3ccccc3)[nH]c2n(Cc2ccccc2)c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: RJSCVVWQQSBNTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 540.07, ALogP 4.68, HBA 6, HBD 1, PSA 66.27, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5OC)CC4)c(=O)n(Cc4ccccc4OC)c3[nH]2)cc1
InChIKey: MIKBWIRMIJDSRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 595.7, ALogP 4.05, HBA 9, HBD 1, PSA 93.96, QED 0.26
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)n(Cc4ccccc4OC)c3[nH]2)cc1
InChIKey: SSDZREHTUPIFSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 600.12, ALogP 4.7, HBA 8, HBD 1, PSA 84.73, QED 0.26
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@@H](O)c2ccccc2OC)CC1
InChIKey: MLTCHORUVAYABY-PMERELPUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@H](O)c2ccccc2OC)CC1
InChIKey: MLTCHORUVAYABY-SSEXGKCCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: LKYYLGBNRZLTJP-FCDQGJHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 580.57, ALogP 8.63, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: KGYQXMLYIWZACL-RCCKNPSSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 552.51, ALogP 8.54, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCC/C(=C\c1cc(OCCC2CCCCC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: QPKAYINZLBQUEJ-PTGBLXJZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 8.29, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCC(Cc1ccc(OCCC2CCCCC2)c(OCCC2CCCCC2)c1)C(=O)O
InChIKey: LQEGRURRXZMGOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.68, ALogP 7.82, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCC2CCCCC2)c(OCCc2ccccc2)c1)C(=O)O
InChIKey: SKSRSENOGXDPGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.64, ALogP 7.09, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CCCCC(Cc1ccc(OCCc2ccccc2)c(OCCC2CCCCC2)c1)C(=O)O
InChIKey: NTGDVPCCHIDMNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity by luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.64, ALogP 7.09, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DWXDHZYEUYQCQK-XLSIIYIISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.41, ALogP 1.12, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IZXUYFOLDDSLJP-JFHUYLGKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.43, ALogP 1.43, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XVPAOSPCPFGRSC-IWTFSIHTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.46, ALogP 1.68, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SXEBWNXCGXKJLI-FXILAVBZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.49, ALogP 2.07, HBA 5, HBD 4, PSA 90.15, QED 0.58
Compound (SMILES): CC(C)c1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YPTBUFXDOWDOME-FXILAVBZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.49, ALogP 2.24, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C3CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XCRLWQNVUFAWND-FXILAVBZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.47, ALogP 2, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): C=Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XMCDYVKGGTVBKO-IWTFSIHTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.45, ALogP 1.76, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YUCULZXMVCSQQI-WIGAVFHRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.43, ALogP 1.13, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCOc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YZWJSARIKDKNHC-XCTOGPPJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.46, ALogP 1.52, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CSc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IWLRPHUUXHUFKI-WIGAVFHRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.5, ALogP 1.84, HBA 6, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UEAZXOKIWVKQGJ-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.41, ALogP 0.83, HBA 6, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WAXHPYKWBMVOGN-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.4, ALogP 1.26, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XMDHOECJGICJKU-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.85, ALogP 1.77, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VESYLBNKBDGTSC-SBUWESJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.4, ALogP 2.14, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): O=C(NCC1(c2ccc(F)cc2)CCCCC1)C1CCCCN1Cc1ccccc1
InChIKey: BPPAJOIICZUQBF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.56, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(NCC1(c2ccc(F)cc2)CCCCC1)C1CCCN(Cc2ccccc2)C1
InChIKey: VMCKNFNPDRBVMT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.56, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NCC1(c2ccc(F)cc2)CCCCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: VLFMQJUTHAKCCC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.56, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NCC3(c4ccc(F)cc4)CCCCC3)CC2)cc1OC
InChIKey: OMXIBLNDNZLNPO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 alpha1G expressed in HEK293 cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 468.61, ALogP 5.07, HBA 4, HBD 1, PSA 50.8, QED 0.59