lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc2c(C3CCNCC3)cccc2c1
InChIKey: OYAPYVCGQLOWKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 211.31, ALogP 3.31, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1cc2c(c(C3CCNCC3)c1)CCCC2
InChIKey: YZLNBPAZPMGEMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 215.34, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cl.c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIKey: LBGZMMNZWGMAGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 200.29, ALogP 2.63, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Cl.FC(F)(F)c1cccc(C2=CCNCC2)c1
InChIKey: RJFISGALWPADNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 227.23, ALogP 3.08, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.Clc1ccc(C2=CCNCC2)cc1
InChIKey: NGDJUNABWNTULX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Cl.Clc1cccc(C2=CCNCC2)c1
InChIKey: WHJHLHRSTDZYND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 193.68, ALogP 2.72, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Brc1ccc(C2=CCNCC2)cc1.Cl
InChIKey: VEVVDEKVFXXXGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.13, ALogP 2.83, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1.Cl
InChIKey: SECBXDQTDNNDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: DGHBTCQWEPIPBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 682.87, ALogP 3.1, HBA 10, HBD 2, PSA 115.4, QED 0.2
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: AUYIPDOMSJCFJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 903.13, ALogP 3.18, HBA 15, HBD 2, PSA 161.55, QED 0.08
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: JQLTWKBKUQSAIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 991.24, ALogP 3.21, HBA 17, HBD 2, PSA 180.01, QED 0.07
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KDTJORYHBNCAEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 564.78, ALogP 6.12, HBA 6, HBD 2, PSA 73.39, QED 0.23
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JAHLECOUHIQGMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 592.83, ALogP 6.9, HBA 6, HBD 2, PSA 73.39, QED 0.17
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)NC[13C](=O)O
InChIKey: WAXMULZSNYUPJB-ZVDSADNZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.63, ALogP 2.36, HBA 6, HBD 4, PSA 126.9, QED 0.33
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)NC[13C](=O)O
InChIKey: WZFUDBWXCSNZLO-ODHDQMIASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.6, ALogP 0.44, HBA 8, HBD 4, PSA 145.36, QED 0.28
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[13C](=O)O
InChIKey: FQOUWLBNFDQPCQ-PNKYBBEISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 736.86, ALogP 0.52, HBA 13, HBD 4, PSA 191.51, QED 0.09
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[13C](=O)O
InChIKey: RZWSWDNYRNUBMS-UORCZKMVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 824.97, ALogP 0.56, HBA 15, HBD 4, PSA 209.97, QED 0.07
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIKey: QPTXZWUCCHJHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 483.66, ALogP 4.11, HBA 6, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)OC(C)(C)C
InChIKey: PWYWGJDVCMKQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.68, ALogP 4.5, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)OC(C)(C)C
InChIKey: MDTICLULVWNTBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.71, ALogP 4.89, HBA 6, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C
InChIKey: NCRXNBZLAOHEGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.66, ALogP 2.58, HBA 8, HBD 2, PSA 105.26, QED 0.44
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIKey: NODLIVGDESORFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 735.92, ALogP 2.67, HBA 13, HBD 2, PSA 151.41, QED 0.14
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIKey: GILNYWJBQPUMRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 824.03, ALogP 2.7, HBA 15, HBD 2, PSA 169.87, QED 0.1
Compound (SMILES): OC[C@H]1NCC=C[C@@H]1O
InChIKey: IIZFBLMFSCOJPJ-RITPCOANSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP -1.13, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CCCCN1CC=C[C@H](O)[C@H]1CO
InChIKey: NHPSLFSVHQQWQU-ZJUUUORDSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 0.38, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): OC[C@@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: QZLWXAZGLFTHHX-VEQMMRKXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.54, ALogP 2.98, HBA 4, HBD 2, PSA 52.93, QED 0.49
Compound (SMILES): OC[C@H]1NCC=C[C@H]1O
InChIKey: IIZFBLMFSCOJPJ-PHDIDXHHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP -1.13, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CCCCN1CC=C[C@@H](O)[C@H]1CO
InChIKey: NHPSLFSVHQQWQU-NXEZZACHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 0.38, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): OC[C@@H]1[C@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: QZLWXAZGLFTHHX-GUSKJMBLSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.54, ALogP 2.98, HBA 4, HBD 2, PSA 52.93, QED 0.49
Compound (SMILES): OC[C@@H]1NCC=C[C@H]1O
InChIKey: IIZFBLMFSCOJPJ-NTSWFWBYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP -1.13, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CCCCN1CC=C[C@@H](O)[C@@H]1CO
InChIKey: NHPSLFSVHQQWQU-VHSXEESVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 0.38, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): OC[C@H]1[C@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: QZLWXAZGLFTHHX-YOHGGFGZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.54, ALogP 2.98, HBA 4, HBD 2, PSA 52.93, QED 0.49
Compound (SMILES): OC[C@@H]1NCC=C[C@@H]1O
InChIKey: IIZFBLMFSCOJPJ-WDSKDSINSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP -1.13, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CCCCN1CC=C[C@H](O)[C@@H]1CO
InChIKey: NHPSLFSVHQQWQU-UWVGGRQHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 0.38, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): OC[C@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: QZLWXAZGLFTHHX-URANKQGBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.54, ALogP 2.98, HBA 4, HBD 2, PSA 52.93, QED 0.49
Compound (SMILES): OC[C@H]1NCCC[C@@H]1O
InChIKey: WRLZCUCTSFUOQY-RITPCOANSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.17, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CCCCN1CCC[C@H](O)[C@H]1CO
InChIKey: HAQUQIUNKHUVAL-ZJUUUORDSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.28, ALogP 0.6, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): OC[C@@H]1[C@@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: FSVJCNOLLRABCZ-VEQMMRKXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.56, ALogP 3.21, HBA 4, HBD 2, PSA 52.93, QED 0.62
Compound (SMILES): OC[C@H]1NCCC[C@H]1O
InChIKey: WRLZCUCTSFUOQY-PHDIDXHHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.17, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CCCCN1CCC[C@@H](O)[C@H]1CO
InChIKey: HAQUQIUNKHUVAL-NXEZZACHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.28, ALogP 0.6, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): OC[C@@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: FSVJCNOLLRABCZ-GUSKJMBLSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.56, ALogP 3.21, HBA 4, HBD 2, PSA 52.93, QED 0.62
Compound (SMILES): OC[C@@H]1NCCC[C@H]1O
InChIKey: WRLZCUCTSFUOQY-NTSWFWBYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.17, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CCCCN1CCC[C@@H](O)[C@@H]1CO
InChIKey: HAQUQIUNKHUVAL-VHSXEESVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.28, ALogP 0.6, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): OC[C@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: FSVJCNOLLRABCZ-YOHGGFGZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.56, ALogP 3.21, HBA 4, HBD 2, PSA 52.93, QED 0.62
Compound (SMILES): OC[C@@H]1NCCC[C@@H]1O
InChIKey: WRLZCUCTSFUOQY-WDSKDSINSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.17, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CCCCN1CCC[C@H](O)[C@@H]1CO
InChIKey: HAQUQIUNKHUVAL-UWVGGRQHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.28, ALogP 0.6, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): OC[C@H]1[C@@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: FSVJCNOLLRABCZ-URANKQGBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.56, ALogP 3.21, HBA 4, HBD 2, PSA 52.93, QED 0.62
Compound (SMILES): CCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IODUPADKAVXSTI-OPRDCNLKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-QUISSDDZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: IODUPADKAVXSTI-BBBLOLIVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-MQEFLYKHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@@H](O)[C@@H](O)[C@@H]1CO
InChIKey: IODUPADKAVXSTI-AEJSXWLSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-YXFDONGBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: IODUPADKAVXSTI-IVZWLZJFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-IPJHOPNDSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@H](O)[C@H](O)[C@H]1CO
InChIKey: IODUPADKAVXSTI-KXUCPTDWSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-DTLHNFCGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@H](O)[C@@H](O)[C@H]1CO
InChIKey: IODUPADKAVXSTI-UTLUCORTSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@@H]1[C@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-OSIAOXRHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: IODUPADKAVXSTI-GUBZILKMSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@H]1[C@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-YTIGLRCGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): CCCCN1CC[C@H](O)[C@H](O)[C@@H]1CO
InChIKey: IODUPADKAVXSTI-LPEHRKFASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP -0.43, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): OC[C@H]1[C@@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: VIZUYNYAIYKSCL-DGVWQGFFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: KXTURQBKONIXJN-LNOKHKNASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.56, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.56
Compound (SMILES): O[C@H]1[C@H](O)CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H]1O
InChIKey: VWKORMGUKPBDIL-UQCNXYBZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence scanner
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.53, ALogP 1.79, HBA 5, HBD 3, PSA 73.16, QED 0.57
Compound (SMILES): CC1=CC[C@@H](O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@@H](C(C)C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
InChIKey: FYIRTYWAWSCPCM-RQDXIEOQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.66, ALogP 1.51, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): CC1=CC[C@H](O)[C@@]2(C)[C@H](CC(=O)/C=C/c3ccc(O)cc3)C[C@@H](C(C)(C)O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
InChIKey: NQZMSBJCERRKFD-ZMTLGYQDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.68, ALogP 1.29, HBA 10, HBD 7, PSA 177.14, QED 0.18
Compound (SMILES): C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC
InChIKey: SCYVAILUHNGMEE-NXZWVFBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.42, ALogP -0.58, HBA 10, HBD 5, PSA 155.14, QED 0.28
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1
InChIKey: JCQWLKQBYHSHOG-DAYKGMGPSA-N
Target: DNA polymerase delta catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P28340
Assay: Inhibition of human DNA polymerase delta assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O
InChIKey: KKSKNERURMTALE-XWEVTOJWSA-N
Target: DNA polymerase delta catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P28340
Assay: Inhibition of human DNA polymerase delta assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 402.4, ALogP 1.27, HBA 8, HBD 4, PSA 133.52, QED 0.55
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
InChIKey: HNVJWWBKFFDQAA-DAYKGMGPSA-N
Target: DNA polymerase delta catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P28340
Assay: Inhibition of human DNA polymerase delta assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 386.4, ALogP 2.3, HBA 7, HBD 3, PSA 113.29, QED 0.68
Compound (SMILES): CC(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: MROXIWXRMZGHLJ-DFYRDPISSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 after 30 mins by fluorescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 416.47, ALogP 2.51, HBA 5, HBD 3, PSA 124.01, QED 0.29
Compound (SMILES): CC(/C=C/C(=O)NCCS(=O)(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: PFWJROBANCEKNL-VVSSWBOGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 after 30 mins by fluorescence assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 394.49, ALogP 2.08, HBA 5, HBD 2, PSA 103.78, QED 0.29
Compound (SMILES): CC(/C=C/C(=O)N[C@](C)(CO)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: VTYVYDJWZOWXEE-PLHVXFENSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 after 30 mins by fluorescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 388.46, ALogP 2.03, HBA 5, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): CC(/C=C/C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: VKEITMNFEJHFCX-QEQCGCAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 after 30 mins by fluorescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 287.36, ALogP 3.16, HBA 3, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@H]3[C@@]12C)C(C)C
InChIKey: HZCZALMQVYCUGC-CXJSAQCFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by signal transduction fluorometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 3, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@@]12C)C(C)C
InChIKey: DFGYGTWTXGTQIC-FIOCPMRGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 by signal transduction fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.51, ALogP 2.12, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IYIDHSPENPHBBT-VDHJPFPMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CTSDGLVOCJLQNZ-VDHJPFPMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 574.58, ALogP 8, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HLJVHKMEFSMMFG-SJIIYNIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NWQQGEXGFLBXEX-SJIIYNIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 588.61, ALogP 7.79, HBA 5, HBD 1, PSA 79.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XQGXOXVSAUAUSH-PDBIHYPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.54, ALogP 7.36, HBA 4, HBD 1, PSA 69.97, QED 0.27
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HYNMMCAQHPZHCX-VFHDLGNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(Oc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QKDHZNCZGGNFBK-VFHDLGNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 536.61, ALogP 6.99, HBA 6, HBD 1, PSA 88.43, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UMZVOCOSSAZIRB-PCYGFIDKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: YSDFKOUUBRUKRX-PCYGFIDKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc4ccccc4c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: WLTNOSAYEPRSSW-QNQJOHRQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 494.57, ALogP 6.35, HBA 5, HBD 1, PSA 79.2, QED 0.32
Compound (SMILES): CCCCN(C(=O)c1ccccc1)c1nnc(-c2cccnc2)s1
InChIKey: CIIGENHZFWVEQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.44, ALogP 4.05, HBA 5, HBD 0, PSA 58.98, QED 0.68
Compound (SMILES): CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cccnc2)s1
InChIKey: YZGUZKGZACMNFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cccnc2)s1
InChIKey: KCEMFWGNOKFZSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.43, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1ccccc1OC)c1nnc(-c2cccnc2)s1
InChIKey: HDAROGUTJUFJDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccccc1C)c1nnc(-c2cccnc2)s1
InChIKey: ACERZXQPHJZKLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.46, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1cccc(Cl)c1)c1nnc(-c2cccnc2)s1
InChIKey: ZCDPSMUKVKJIOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1cccc(F)c1)c1nnc(-c2cccnc2)s1
InChIKey: OAMKRICYCPVHQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.43, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2cccnc2)s1
InChIKey: PHRIGYVJCNCBHO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1cccc(C)c1)c1nnc(-c2cccnc2)s1
InChIKey: VZUPEEOKGIKOPL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.46, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: RETYXXYXGODRSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.88, ALogP 4.7, HBA 5, HBD 0, PSA 58.98, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccc(F)cc1)c1nnc(-c2cccnc2)s1
InChIKey: VIAGWBYMKUJUDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.43, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)c1ccc(OC)cc1)c1nnc(-c2cccnc2)s1
InChIKey: AIAHCDISJNPEOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.46, ALogP 4.06, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCN(C(=O)c1ccc(C)cc1)c1nnc(-c2cccnc2)s1
InChIKey: MANHLTBAQMSMGL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.46, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCCCN(C(=O)Nc1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: IRXWTMQZWINUNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.9, ALogP 5.09, HBA 5, HBD 1, PSA 71.01, QED 0.64
Compound (SMILES): CCCCN(c1nnc(-c2cccnc2)s1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFLPLLMNMHKTKG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.94, ALogP 4.25, HBA 6, HBD 0, PSA 76.05, QED 0.58
Compound (SMILES): CCCCN(Cc1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1
InChIKey: CBWDUPRQQMYDBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.9, ALogP 5.06, HBA 5, HBD 0, PSA 41.91, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2cccc(F)c2)s1)c1ccc(Cl)cc1
InChIKey: ZNPJOKSMRXRRJJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.78, ALogP 4.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2cccc(F)c2)s1
InChIKey: GLMHBBRYAOYZOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells assessed as beta-arrestin-mediated receptor internalization by beta-lactamase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.8, ALogP 4.27, HBA 4, HBD 0, PSA 46.09, QED 0.71