lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](OCCO)CC2)c2nc(C)nn12
InChIKey: UAHQXSBXYJJHDB-PSWAGMNNSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 584.68, ALogP 4.25, HBA 10, HBD 2, PSA 140.54, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC(=O)C(C)(C)O3)c2ncnn12
InChIKey: DILBTNRCKIFWLR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 610.67, ALogP 4.61, HBA 11, HBD 1, PSA 146.61, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCCO3)c2nc(C)nn12
InChIKey: UYRUONLGWLWXSU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 582.66, ALogP 4.61, HBA 10, HBD 1, PSA 129.54, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)O[C@H]2COC[C@H]2O3)c2ncnn12
InChIKey: LSABTUQHTUDSIM-GNPKDYDBSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 610.67, ALogP 4.07, HBA 11, HBD 1, PSA 138.77, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCC(CO)O3)c2ncnn12
InChIKey: KRADASIOFJNCBU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 598.66, ALogP 3.66, HBA 11, HBD 2, PSA 149.77, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2nc(C)nn12
InChIKey: XADUCCSKYZXXEX-SOAUALDESA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 612.73, ALogP 5.02, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@](O)(COC)CC2)c2ncnn12
InChIKey: SIHWYLAFBFMLGG-OCUBCVOHSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 570.65, ALogP 3.94, HBA 10, HBD 2, PSA 140.54, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC(C)C(C)O)CC2)c2ncnn12
InChIKey: RERSVSSEWMKPOP-ZYWQOAIRSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 598.7, ALogP 4.71, HBA 10, HBD 2, PSA 140.54, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC(C)C(C)(C)O)CC2)c2ncnn12
InChIKey: RDPXQNKANZDLLP-ADSZBJKRSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 612.73, ALogP 5.1, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)C(F)(F)F)CC2)c2ncnn12
InChIKey: GFHGHGHNGQGTOY-INCBEPGWSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 638.65, ALogP 4.87, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)CC)CC2)c2ncnn12
InChIKey: GHFYUEGIVXPQSM-ANRZFKABSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 598.7, ALogP 4.72, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): C=CC(O)CO[C@H]1CC[C@H](n2c(=O)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c(CCC)n3ncnc32)CC1
InChIKey: QBYMRAXNSFFRAG-ANRZFKABSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 596.69, ALogP 4.49, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(O)C(F)(F)F)CC2)c2ncnn12
InChIKey: TVPJUFFSUZGJTR-ZQZZZBPJSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 652.67, ALogP 5.26, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(O)CF)CC2)c2ncnn12
InChIKey: FKLYOZBZBAEZCL-XCRMRSMXSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 616.69, ALogP 4.67, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC3(O)CCC3)CC2)c2ncnn12
InChIKey: GJEHMALHFPLELC-SOAUALDESA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 610.72, ALogP 4.86, HBA 10, HBD 2, PSA 140.54, QED 0.23
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)(CF)CF)CC2)c2ncnn12
InChIKey: DRRUHROUPHXCAT-RQNOJGIXSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 634.68, ALogP 4.62, HBA 10, HBD 2, PSA 140.54, QED 0.2
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(O)CC)CC2)c2ncnn12
InChIKey: MAOWKGBOQXYPBJ-QQGDSDHISA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 612.73, ALogP 5.11, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC(CC)C(C)(C)O)CC2)c2ncnn12
InChIKey: LLFMGULRPUCCHS-BIBMFLLGSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 626.76, ALogP 5.49, HBA 10, HBD 2, PSA 140.54, QED 0.2
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)C(F)F)CC2)c2ncnn12
InChIKey: JQQXHDLFXYOUEG-INCBEPGWSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 620.66, ALogP 4.57, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(O)CF)CC2)c2nc(C)nn12
InChIKey: NFMJINMDTGNYGI-QQGDSDHISA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 630.72, ALogP 4.97, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC(CC)C(C)(C)O)CC2)c2ncnn12
InChIKey: LBVSQFUTOXZSOF-SOHZNPICSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 644.75, ALogP 5.63, HBA 10, HBD 2, PSA 140.54, QED 0.19
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2nc(C)nn12
InChIKey: QGWCOXHWRYJPTH-RQNOJGIXSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 630.72, ALogP 5.16, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC3(C(C)(C)O)CC3)CC2)c2ncnn12
InChIKey: XKNCXOBFMWEIFX-RQNOJGIXSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 642.73, ALogP 5.39, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC3(C(C)(C)O)CC3)CC2)c2ncnn12
InChIKey: FUNONVYVQVEOHL-SOAUALDESA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 624.74, ALogP 5.25, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC(C)C(O)(CF)CF)CC2)c2ncnn12
InChIKey: RNAYGAMJMMDOIT-SRXBLUIQSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 666.7, ALogP 5.14, HBA 10, HBD 2, PSA 140.54, QED 0.19
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2C[C@H](OCC(C)(C)O)C2)c2ncnn12
InChIKey: SPECVANBQHRAHT-MEMLXQNLSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 588.64, ALogP 4.07, HBA 10, HBD 2, PSA 140.54, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@](C)(OCC(C)(C)O)CC2)c2nc(C)nn12
InChIKey: OFHJBXVIMURHFD-RRJLWQHDSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 644.75, ALogP 5.55, HBA 10, HBD 2, PSA 140.54, QED 0.2
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC(C)C3(O)CCC3)CC2)c2ncnn12
InChIKey: MFZNJEDGPHNWSK-ADSZBJKRSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 642.73, ALogP 5.39, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCN(Cc3ccccc3)CC2)c2ncnn12
InChIKey: TZWZXMGFDAZSMG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 601.71, ALogP 5.28, HBA 9, HBD 1, PSA 114.32, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(C(C)(C)O)CC2)c2ncnn12
InChIKey: HXWAPTSLHXUNKA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 568.68, ALogP 4.95, HBA 9, HBD 2, PSA 131.31, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)O)CC2)c2ncnn12
InChIKey: HJJPVDNOEPMHLR-SRXBLUIQSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 584.68, ALogP 4.33, HBA 10, HBD 2, PSA 140.54, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12
InChIKey: AFZGGVPKOZGSRB-RQNOJGIXSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 598.7, ALogP 4.72, HBA 10, HBD 2, PSA 140.54, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCN(c3ccc(O)cc3)CC2)c2ncnn12
InChIKey: FGUSNDXUJQSAAN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 603.68, ALogP 4.99, HBA 10, HBD 2, PSA 134.55, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@](C)(OCC(C)(C)O)CC2)c2ncnn12
InChIKey: QHSLBCLRNKKZOX-BGTNAKSDSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.73, ALogP 5.11, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@]3(CCC(CO)O3)CC2)c2ncnn12
InChIKey: WPQDJWODGXBPSS-XCUJDHJASA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 596.69, ALogP 4.47, HBA 10, HBD 2, PSA 140.54, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@]3(CCC(CO)O3)CC2)c2ncnn12
InChIKey: WPQDJWODGXBPSS-DZZIVHQSSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 596.69, ALogP 4.47, HBA 10, HBD 2, PSA 140.54, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2C[C@H](OCC(C)(C)O)C2)c2nc(C)nn12
InChIKey: UIWKHGFKAAPCAV-HZCBDIJESA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.67, ALogP 4.38, HBA 10, HBD 2, PSA 140.54, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2C[C@@H](OCC(C)(C)O)C2)c2nc(C)nn12
InChIKey: UIWKHGFKAAPCAV-SZPZYZBQSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 602.67, ALogP 4.38, HBA 10, HBD 2, PSA 140.54, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ccnn12
InChIKey: NGAMDPDNJSGZLR-SOAUALDESA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 597.72, ALogP 5.32, HBA 9, HBD 2, PSA 127.65, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)O)CC2)c2ccnn12
InChIKey: HJLVKXPZXWUDTP-ADSZBJKRSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.69, ALogP 4.93, HBA 9, HBD 2, PSA 127.65, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)=O)CC2)c2ccnn12
InChIKey: MHNLFMAVOIQWMX-SOAUALDESA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 581.67, ALogP 5.14, HBA 9, HBD 1, PSA 124.49, QED 0.24
Compound (SMILES): CCC1CC1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
InChIKey: GCEYGBNIYJGZTN-VFEGXOQVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 860.22, ALogP 4.63, HBA 8, HBD 4, PSA 177.33, QED 0.18
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: SUHGYTPTNGVBFO-KDXDQFODSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.6, ALogP 1.66, HBA 9, HBD 4, PSA 140.7, QED 0.39
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DNMIBLYXBDYDQN-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.54, ALogP 2.62, HBA 9, HBD 3, PSA 123.91, QED 0.49
Compound (SMILES): CC(C)COC(=O)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PJWSZMHTAJWCQH-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 528.6, ALogP 3.26, HBA 9, HBD 3, PSA 123.91, QED 0.44
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LWWYWWZUCOEFIB-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.53, ALogP 2.31, HBA 9, HBD 3, PSA 123.91, QED 0.5
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: FMSDVNWYMFZBOI-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.59, ALogP 3.09, HBA 9, HBD 3, PSA 123.91, QED 0.5
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)OCC3CC4CCC3C4)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: NAFBHWUHIAXQGV-GJJBMOJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 568.66, ALogP 3.72, HBA 9, HBD 3, PSA 123.91, QED 0.41
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)OC(C)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: IDKOTNDFUFWDNK-YHWWFGFMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 564.63, ALogP 4.05, HBA 9, HBD 3, PSA 123.91, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MJTAAYAQIBXCCE-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 552.56, ALogP 3.33, HBA 10, HBD 3, PSA 133.14, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BTVYADHPHXYDQV-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 564.57, ALogP 3.65, HBA 10, HBD 3, PSA 133.14, QED 0.35
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.[Na+].[Na+]
InChIKey: URUKGDLVCHHWMZ-OFCBWIOUSA-L
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 496.45, ALogP 1.24, HBA 8, HBD 5, PSA 155.14, QED 0.35
Compound (SMILES): CNCC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1
InChIKey: JQGITVSTFIMOSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 461.54, ALogP 3.09, HBA 8, HBD 3, PSA 101.1, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCN1
InChIKey: QGTPASHVTHETNP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.958 nM (pChEMBL 9.020000457763672)
Descriptors: MW 433.49, ALogP 2.45, HBA 8, HBD 3, PSA 101.1, QED 0.58
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCCC[C@H](N)C1
InChIKey: ATRXUQBECQLGOX-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 497.52, ALogP 3.7, HBA 8, HBD 3, PSA 115.09, QED 0.45
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCCC[C@@H](N)C1
InChIKey: ATRXUQBECQLGOX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 497.52, ALogP 3.7, HBA 8, HBD 3, PSA 115.09, QED 0.45
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCNCC(F)(F)C3)c(N)s2)c1
InChIKey: SVTJBVQKQQAAMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 465.51, ALogP 2.87, HBA 8, HBD 3, PSA 101.1, QED 0.55
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3F)sc2N)c1N1CCNCC(F)(F)C1
InChIKey: CCECHCWJJZZENL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 469.47, ALogP 2.7, HBA 8, HBD 3, PSA 101.1, QED 0.51
Compound (SMILES): CN[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2CC(F)F)CC1
InChIKey: PPPGRICXWMZRSJ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 511.55, ALogP 3.96, HBA 8, HBD 3, PSA 101.1, QED 0.42
Compound (SMILES): CN[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4cc(F)ccc4F)sc3N)cnn2CC(F)F)CC1
InChIKey: OHLXPQRLOHZCGT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 511.55, ALogP 3.96, HBA 8, HBD 3, PSA 101.1, QED 0.42
Compound (SMILES): CN[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4cc(C)ccc4F)sc3N)cnn2CC(F)F)CC1
InChIKey: CHAZIRWSRQNYRW-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 507.59, ALogP 4.13, HBA 8, HBD 3, PSA 101.1, QED 0.44
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCCC(O)CC1
InChIKey: DVGOQKHDXGKSHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 498.51, ALogP 3.74, HBA 8, HBD 3, PSA 109.3, QED 0.45