lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H]1COC1=O
InChIKey: GDHGDHVKWNQBBY-SECBINFHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 220.23, ALogP 0.41, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)[C@H]1NC(=O)OCc1ccccc1
InChIKey: RLTDEWWYJHNCEU-SCZZXKLOSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 1.23, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccccc1
InChIKey: RLTDEWWYJHNCEU-WCBMZHEXSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.24, ALogP 1.23, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): C[C@H]1OC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIKey: ZITVZMOAHYMMJY-RITPCOANSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 201.22, ALogP 0.82, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIKey: ZITVZMOAHYMMJY-NTSWFWBYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 201.22, ALogP 0.82, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@H]1NC(=O)OC(C)(C)C
InChIKey: ZITVZMOAHYMMJY-WDSKDSINSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 201.22, ALogP 0.82, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): C[C@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIKey: ZITVZMOAHYMMJY-PHDIDXHHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 201.22, ALogP 0.82, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): COC1Cc2sc(C(O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: UMYWBSZKHRPVCV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 435.59, ALogP 4.87, HBA 5, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): COC1Cc2sc(CN(C)C)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FKYCTFBWCJNXIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.56, ALogP 3.85, HBA 5, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COC1Cc2sc(CO)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: AQFKRSCFWQXDAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 359.49, ALogP 3.28, HBA 5, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): COC1Cc2sc(Cc3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GNCXDMQNSJBOLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.59, ALogP 5.38, HBA 4, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): COC1Cc2sc(Cl)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: NEODMSXUPRXVQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.91, ALogP 4.44, HBA 4, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COC1Cc2sc(C(OC)OC)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: OLIQTEGQVZIHIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.54, ALogP 4.08, HBA 6, HBD 0, PSA 40.16, QED 0.68
Compound (SMILES): OCCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: PXEFDQVJBIBEJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.49, ALogP 3.56, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCOC(=O)CC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: BVOZTBCOMSOLRD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.53, ALogP 4.13, HBA 5, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COC(=O)CC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: DUGUIBVGZCVHAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.5, ALogP 3.74, HBA 5, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CC(=O)CC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IRJBGBHTINPQGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.5, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): N#CCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: JGZBONPCLIODFA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.48, ALogP 4.09, HBA 4, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): O=C1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: TUTLJPRQZOCWDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 313.42, ALogP 3.34, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN(C)CC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: MEQYKNCRJCYDDT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.54, ALogP 3.74, HBA 4, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): OCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ISCXUVUNFBSOLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 329.47, ALogP 3.17, HBA 4, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): c1ccc(CNCC2Cc3sccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1
InChIKey: LQVHDDUTZGRMCF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.61, ALogP 4.97, HBA 4, HBD 1, PSA 24.5, QED 0.61
Compound (SMILES): NCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: DKLZDESNIPBBLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.48, ALogP 3.14, HBA 4, HBD 1, PSA 38.49, QED 0.94
Compound (SMILES): NC(=O)C1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: UGWBPJCGWLMJQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.46, ALogP 2.67, HBA 4, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CCOC(=O)C1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FBGPUQHNRKUKMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 371.5, ALogP 3.74, HBA 5, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COC(=O)C1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: AMPMHMRKCJOKNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.48, ALogP 3.35, HBA 5, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2sccc23)cc1
InChIKey: WRPOPKKINJVHKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 299.44, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C1=Cc2sccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FFAQRPBBIZKKKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.47, ALogP 4.62, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C1=Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: JBWDEMHZFXVMEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.42, ALogP 4.24, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): N#CC1Cc2sccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: KHLFGIKNYOGXSQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 330.5, ALogP 4.08, HBA 4, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): N#CC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FCPLEHUDSKEWJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.45, ALogP 3.7, HBA 4, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): OC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: WGIMGDIIEYPSAP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 315.44, ALogP 3.13, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COC1Cc2sc(C(=O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: VTJNWFYEYUNIJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.57, ALogP 5.02, HBA 5, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): COC1Cc2sc(C=NO)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FMTCCIRAFKBDLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 372.49, ALogP 3.59, HBA 6, HBD 1, PSA 54.29, QED 0.51
Compound (SMILES): COC1Cc2sc(C#N)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KTFYMWPZLZTPOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.48, ALogP 3.66, HBA 5, HBD 0, PSA 45.49, QED 0.84
Compound (SMILES): COC(=O)c1cc2c(s1)CC(OC)OC21CCN(Cc2ccccc2)CC1
InChIKey: RMYCNPMGUHXJAX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.5, ALogP 3.57, HBA 6, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CCCCCCCC/C=C/c1c(C)cc2[n+](c1C)CCC2.[Cl-]
InChIKey: CODJFXXTEQXQLH-JHGYPSGKSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 286.48, ALogP 5.3, HBA 0, HBD 0, PSA 3.88, QED 0.45
Compound (SMILES): CCCCCCCCCCc1c(C)cc2[n+](c1C)CCC2.[Cl-]
InChIKey: RUZZQVMNWBEURM-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 288.5, ALogP 5.22, HBA 0, HBD 0, PSA 3.88, QED 0.43
Compound (SMILES): CCCCCCCC/C=C/c1c(C)cc(C)[n+]2c1CCC2.[Cl-]
InChIKey: OINFQEAHRXUZRF-BNSHTTSQSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.48, ALogP 5.3, HBA 0, HBD 0, PSA 3.88, QED 0.45
Compound (SMILES): CCCCCCCCCCc1c(C)cc(C)[n+]2c1CCC2.[Cl-]
InChIKey: HQOAMDQBIMHICX-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells assessed as inhibition of chemokine-induced calcium mobilization using Fluo-4-AM dye based fluorometric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 288.5, ALogP 5.22, HBA 0, HBD 0, PSA 3.88, QED 0.43
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: KCPUZNAAPSFNSG-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.71, ALogP 3.57, HBA 5, HBD 2, PSA 93.68, QED 0.6
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PBOUVYGTCAXBDO-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 574.73, ALogP 3.47, HBA 6, HBD 3, PSA 113.91, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: HSLRVLOIHHUQLE-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 732.52, ALogP 4.99, HBA 6, HBD 3, PSA 113.91, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: FMTJCQSCGILGKH-JGCGQSQUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.79, ALogP 4.92, HBA 5, HBD 2, PSA 93.68, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LJKCPRJTSAUESM-JGCGQSQUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.79, ALogP 4.92, HBA 5, HBD 2, PSA 93.68, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XQQODFXEFSPXTA-UUWRZZSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 634.83, ALogP 5.43, HBA 5, HBD 2, PSA 93.68, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JIZRFQIOTHWMPY-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 597.76, ALogP 4.25, HBA 5, HBD 3, PSA 109.47, QED 0.31
Compound (SMILES): Cn1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: UGVTUQAEJUZTMQ-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 611.79, ALogP 4.26, HBA 6, HBD 2, PSA 98.61, QED 0.34
Compound (SMILES): O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: SGQSLILVTRDLTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 597.76, ALogP 4.25, HBA 5, HBD 3, PSA 109.47, QED 0.31
Compound (SMILES): O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XNPPAPISIBTENR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 598.75, ALogP 3.64, HBA 6, HBD 3, PSA 122.36, QED 0.31
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: GADNEHRFYQNKCC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.56, ALogP 2.8, HBA 6, HBD 5, PSA 157.72, QED 0.25
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(OC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: FKUWEZQWIUGSHV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 500.53, ALogP 2.39, HBA 7, HBD 5, PSA 166.95, QED 0.25
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: XAQKXAUMONXVAC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.68, ALogP 4, HBA 7, HBD 5, PSA 157.72, QED 0.15
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(OC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: OVKDDZVXJKGLNM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 560.65, ALogP 3.59, HBA 8, HBD 5, PSA 166.95, QED 0.15
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 497.57, ALogP 3.4, HBA 6, HBD 4, PSA 145.69, QED 0.28
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: DHKHILIBZATWFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.69, ALogP 4.59, HBA 7, HBD 4, PSA 145.69, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UWQDLKXMRMJIJF-HKBQPEDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 612.78, ALogP 4.17, HBA 5, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: HBRMZOPADQKLOP-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 629.76, ALogP 3.73, HBA 6, HBD 3, PSA 134.23, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: XXXYUGWOUJSRGE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.5, ALogP 5.76, HBA 4, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: VMANFLQBPGTNHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: YLQZACBCJBUTDN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.47, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: ICEFWVJUDOWXTD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BQZARCIQCQXWNH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.44, ALogP 5.63, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1cnc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH]1
InChIKey: GMVNSGUKXHWVSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KMSKKYBHDQYHMC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: IIZZQZANQFYVIQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.47, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)c[nH]1
InChIKey: VHCKBVYAKAYQCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2[nH]cnc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: WEBMPRYNVSZEAK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: IXUDEFMPPSTAGQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SBHODUNGGJKTHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.52, ALogP 5.24, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GTYGXABMOCTPEJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.44, ALogP 5.63, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1ccc(-c2ncc(CN3CCOCC3)s2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: FPCRNQDPAAFAKL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 > 145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 500.62, ALogP 5.18, HBA 7, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): Cc1ccc(-c2nccs2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHBQBIRMGCWSED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.49, ALogP 5.34, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccccn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GWEVEYFNCPGBAA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KIMWGVLICFOIOM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): O=C1Cc2cc(C[C@@H](NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N3CCC(N4CCCCC4)CC3)ccc2N1
InChIKey: JWHJIIANXOMUPH-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 627.79, ALogP 3.79, HBA 5, HBD 3, PSA 117.33, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]nnc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: GTTXVOAFXQHQKC-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 613.77, ALogP 3.57, HBA 6, HBD 3, PSA 129.8, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: CCCSWRIKNOQGJG-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fluorescence detection assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 614.82, ALogP 4.98, HBA 6, HBD 2, PSA 93.68, QED 0.32
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c2ccccc2N1
InChIKey: BPHSSVHADQDIJG-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 613.83, ALogP 5.37, HBA 5, HBD 2, PSA 84.99, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIKey: KJJVNRSQOXHHBE-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 613.83, ALogP 4.66, HBA 5, HBD 2, PSA 84.99, QED 0.44
Compound (SMILES): O=C1NCC2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c2ccccc21
InChIKey: FRQQDORKPKVZAX-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 613.83, ALogP 4.78, HBA 5, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIKey: LMPHOXYGKFAVAU-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 626.83, ALogP 4.41, HBA 6, HBD 2, PSA 97.35, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1
InChIKey: WGJMVERMPFJOTM-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 615.8, ALogP 5.55, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIKey: JQBAIBGWHDJVCY-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated formation of cyclic AMP
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 614.82, ALogP 5.13, HBA 5, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: RCRCKEODQLBHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.36, ALogP 1.15, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: NEEIFTJBPMCSFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.32, ALogP 0.78, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: YKJGGEMOMSRCDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: MMOOFFFQYJLTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.47, ALogP 1.62, HBA 7, HBD 3, PSA 130.38, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)N4CCOCC4)nn3c2)c1
InChIKey: FJZKJQJIGHGNOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 459.53, ALogP 1.73, HBA 8, HBD 2, PSA 130.82, QED 0.61
Compound (SMILES): CN(C)CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: CBUZETZEKQQXJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.56, ALogP 1.55, HBA 8, HBD 3, PSA 133.62, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)nn3c2)c1
InChIKey: YYWXBLUOZOOXDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.6, ALogP 1.32, HBA 9, HBD 3, PSA 142.85, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-VCOUNFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor in CHO cells incubated for 15 mins by plate reader analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: VCYQENLVFRTJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UBUFVRJUGFJQSI-PPJSLLJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): COCCOCC(CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2
InChIKey: ZTWZVMIYIIVABD-IQEXNZJNSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.65, ALogP 4.07, HBA 6, HBD 2, PSA 111.16, QED 0.25
Compound (SMILES): CNC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)[C@H]1CC[C@H](N)CC1
InChIKey: ISJCFAFNSYZJRO-XKRYSZRTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition against bovine trypsin was determined
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.6, ALogP 0.13, HBA 6, HBD 4, PSA 133.63, QED 0.38
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-ZTHIAPAOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The concentration (nM) producing half-maximal inhibition of specific binding of [1251] Bolton Hunter CCK-8 to CCK receptors in the rat pancreas (CCK-A);value ranges from 1200-8500
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@]1(Cc2ccccc2)CCN([C@H]2c3ccccc3C[C@H]2O)C1=O
InChIKey: IZDSNPAQXFHSKV-NJSKGKFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 570.73, ALogP 4.99, HBA 5, HBD 3, PSA 99.1, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccc(F)cc1
InChIKey: UZOOGOCMUARFDV-FPRYDEEZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor in mouse cortex membrane
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 575.68, ALogP 5.36, HBA 4, HBD 4, PSA 120.52, QED 0.26
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex Cholecystokinin type B receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(=O)[C@@]1(N)CC[C@@H]2[C@H](C(=O)O)[C@@H]21
InChIKey: UGIUXHLMCCHJBN-AYHNYZOXSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAC1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 183.21, ALogP 0.01, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: QZHBYNSSDLTCRG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2105.23 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84