lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC(C)(C)C)c2nc(C)nn12
InChIKey: BDKCPXPMEGDFEK-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 512.61, ALogP 4.8, HBA 8, HBD 1, PSA 111.08, QED 0.34
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(F)cc2)c2ncnn12
InChIKey: OQELBAUWFHCSLJ-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 536.57, ALogP 4.63, HBA 8, HBD 1, PSA 111.08, QED 0.3
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(F)cc2)c2nc(C)nn12
InChIKey: BKKCJJIPELGQME-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 550.59, ALogP 4.94, HBA 8, HBD 1, PSA 111.08, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(CC)nc2)c2nc(C)nn12
InChIKey: BYAKRUCOBXXWRE-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 561.65, ALogP 4.76, HBA 9, HBD 1, PSA 123.97, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC(C)(C)C)c2ncnn12
InChIKey: HPELCQDXXOFENA-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 498.59, ALogP 4.49, HBA 8, HBD 1, PSA 111.08, QED 0.35
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC(=O)C(C)(C)C)c2ncnn12
InChIKey: AWKUGINBKMRYQF-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 526.6, ALogP 4.06, HBA 9, HBD 1, PSA 128.15, QED 0.32
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC2CC2)c2ncnn12
InChIKey: MVDWFYKBGYIJIM-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.54, ALogP 3.85, HBA 8, HBD 1, PSA 111.08, QED 0.36
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(C(C)=O)cc2)c2ncnn12
InChIKey: XULNPMYWNNDBGY-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.61, ALogP 4.7, HBA 9, HBD 1, PSA 128.15, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CCC)c2ncnn12
InChIKey: BPOUVTBIARIABX-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.53, ALogP 3.85, HBA 8, HBD 1, PSA 111.08, QED 0.37
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(Cc2ccc(OC)cc2OC)c2ncnn12
InChIKey: ALLLHFRXGANKBS-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 596.62, ALogP 4.65, HBA 10, HBD 1, PSA 129.54, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(-c2ccc(OC(C)C)cc2)c2ncnn12
InChIKey: SUYUNYORSOKAGD-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 580.62, ALogP 5.36, HBA 9, HBD 1, PSA 120.31, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C(C)CC)c2nc(C)nn12
InChIKey: PERSOVJNMYEINM-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 498.59, ALogP 4.72, HBA 8, HBD 1, PSA 111.08, QED 0.33
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC2(C)CC2)c2nc(C)nn12
InChIKey: JIDXEERWAWKOAA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.6, ALogP 4.55, HBA 8, HBD 1, PSA 111.08, QED 0.33
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC(C)(C)COC)c2nc(C)nn12
InChIKey: GBRMSRMKWLJSEI-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 542.64, ALogP 4.43, HBA 9, HBD 1, PSA 120.31, QED 0.28
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2C=CCCC2)c2nc(C)nn12
InChIKey: HLQOHQQUMWIGJL-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 522.61, ALogP 5.03, HBA 8, HBD 1, PSA 111.08, QED 0.3
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCCCC2)c2nc(C)nn12
InChIKey: VPYVNOPQQURTHA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524.63, ALogP 5.26, HBA 8, HBD 1, PSA 111.08, QED 0.31
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC2)c2nc(C)nn12
InChIKey: DHJHFYPFQRNRRH-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.57, ALogP 4.48, HBA 8, HBD 1, PSA 111.08, QED 0.36
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C/C(=N\OCC)C(F)(F)F)c2nc(C)nn12
InChIKey: SKIKGUWEUXMKQK-XBQJKBNESA-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 595.58, ALogP 4.71, HBA 10, HBD 1, PSA 132.67, QED 0.18
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOCC2)c2nc(C)nn12
InChIKey: DFOPKDDSWOPCRS-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 544.59, ALogP 4.24, HBA 9, HBD 1, PSA 120.31, QED 0.33
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOCC2)c2ncnn12
InChIKey: PVXNIQGHSHMYMD-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 512.57, ALogP 3.8, HBA 9, HBD 1, PSA 120.31, QED 0.35
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCSCC2)c2nc(C)nn12
InChIKey: SCMJNQALJSOOGD-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 560.66, ALogP 4.96, HBA 9, HBD 1, PSA 111.08, QED 0.3
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C(C)/C(C)=N/OCC)c2nc(C)nn12
InChIKey: SQMAYRLLCBOWMD-FABQOPTDSA-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 555.64, ALogP 4.73, HBA 10, HBD 1, PSA 132.67, QED 0.19
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOCC2)c2ncnn12
InChIKey: IXMYUKKUGGHRDZ-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.56, ALogP 3.94, HBA 9, HBD 1, PSA 120.31, QED 0.34
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOC2)c2nc(C)nn12
InChIKey: LRJVLLMLQSJIKY-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.56, ALogP 3.85, HBA 9, HBD 1, PSA 120.31, QED 0.34
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCCOC2)c2ncnn12
InChIKey: DAHXYMJENTZYQE-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 530.56, ALogP 3.94, HBA 9, HBD 1, PSA 120.31, QED 0.34
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCCOC2)c2ncnn12
InChIKey: MFOMFVVDJFZESG-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.57, ALogP 3.8, HBA 9, HBD 1, PSA 120.31, QED 0.35
Compound (SMILES): CCCc1c(C(C)c2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12
InChIKey: NPYNUCFXWKTTDQ-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 612.73, ALogP 5.28, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOC(C)(C)C2)c2ncnn12
InChIKey: LLZQQLZVYFTVML-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 554.65, ALogP 4.96, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOCC2)c2nc(C)nn12
InChIKey: GVLIQIVLGVJMFI-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 558.61, ALogP 4.63, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
InChIKey: HVHGLQDEIPZFRM-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.64, ALogP 5.02, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
InChIKey: MWAHGVJGCAYJQF-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 568.68, ALogP 5.27, HBA 9, HBD 1, PSA 120.31, QED 0.27
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2C[C@@H](C)O[C@@H](C)C2)c2ncnn12
InChIKey: ITPVLKMMBRJIQE-JHDGKUDLSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 554.65, ALogP 4.96, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2C[C@@H](C)O[C@@H](C)C2)c2ncnn12
InChIKey: ITPVLKMMBRJIQE-NPHXMPSESA-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 554.65, ALogP 4.96, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(C)OC2)c2nc(C)nn12
InChIKey: KQNYGEKZVUPLSK-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 540.62, ALogP 4.49, HBA 9, HBD 1, PSA 120.31, QED 0.32
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(O)CC2)c2ncnn12
InChIKey: RSXLUUSFASNCPT-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 nM (pChEMBL 9)
Descriptors: MW 540.62, ALogP 4.31, HBA 9, HBD 2, PSA 131.31, QED 0.3
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC)CC2)c2ncnn12
InChIKey: DWTPNLGNPSAZTF-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 554.65, ALogP 4.96, HBA 9, HBD 1, PSA 120.31, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@]3(CCCO3)CC2)c2ncnn12
InChIKey: KLSYBFRVMYPCCY-HBPSFDQZSA-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 566.66, ALogP 5.11, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@]3(CCCO3)CC2)c2ncnn12
InChIKey: KLSYBFRVMYPCCY-FVQXVRMNSA-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 566.66, ALogP 5.11, HBA 9, HBD 1, PSA 120.31, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC)CC2)c2ncnn12
InChIKey: ORPJDQNJVCXPEH-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 540.62, ALogP 4.57, HBA 9, HBD 1, PSA 120.31, QED 0.31
Compound (SMILES): C=CCOC1CCC(n2c(=O)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c(CCC)n3ncnc23)CC1
InChIKey: UBEDZVNNLJWBNV-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 566.66, ALogP 5.13, HBA 9, HBD 1, PSA 120.31, QED 0.23
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-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 598.7, ALogP 4.72, HBA 10, HBD 2, PSA 140.54, QED 0.24
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOC(C)C2)c2ncnn12
InChIKey: FTOXBHNSFAJYQD-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.62, ALogP 4.57, HBA 9, HBD 1, PSA 120.31, QED 0.31
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](OCCO)CC2)c2ncnn12
InChIKey: IMWLJNKUDMXADB-ZRZAMGCNSA-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 570.65, ALogP 3.94, HBA 10, HBD 2, PSA 140.54, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCCO)CC2)c2ncnn12
InChIKey: IMWLJNKUDMXADB-YHBQERECSA-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 nM (pChEMBL 9)
Descriptors: MW 570.65, ALogP 3.94, HBA 10, HBD 2, PSA 140.54, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@@H](O)CC2)c2ncnn12
InChIKey: CVDPCPAIFZILGD-BGYRXZFFSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 544.59, ALogP 4.06, HBA 9, HBD 2, PSA 131.31, QED 0.32
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](O)CC2)c2ncnn12
InChIKey: CVDPCPAIFZILGD-MXVIHJGJSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 544.59, ALogP 4.06, HBA 9, HBD 2, PSA 131.31, QED 0.32
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](C(=O)OCC)CC2)c2ncnn12
InChIKey: VOSLGOTVMFIVDU-YHBQERECSA-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 582.66, ALogP 4.74, HBA 10, HBD 1, PSA 137.38, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](c3nc(C)no3)CC2)c2ncnn12
InChIKey: JHAFXTJFNTXOKT-YHBQERECSA-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 592.66, ALogP 5.03, HBA 11, HBD 1, PSA 150, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCC(C)(C)CO3)c2ncnn12
InChIKey: BWRLWJYESQVIOV-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 610.72, ALogP 5.33, HBA 10, HBD 1, PSA 129.54, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](c3nnc(C)o3)CC2)c2ncnn12
InChIKey: PXCQIKBOQDFDOF-YHBQERECSA-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 592.66, ALogP 5.03, HBA 11, HBD 1, PSA 150, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCC(C)(C)O3)c2ncnn12
InChIKey: LPACYSJRGFBDTE-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 596.69, ALogP 5.08, HBA 10, HBD 1, PSA 129.54, QED 0.28
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC(C)(C)C(C)(C)O3)c2ncnn12
InChIKey: TWMHGBLCHOFHRV-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 624.74, ALogP 5.86, HBA 10, HBD 1, PSA 129.54, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC(C)(C)C(C)(C)O3)c2ncnn12
InChIKey: QMZXPLFRIAZTAV-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 608.75, ALogP 5.7, HBA 10, HBD 1, PSA 125.11, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@](C)(OCCO)CC2)c2ncnn12
InChIKey: NTRGXZDLTZWXKK-FVQXVRMNSA-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 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](c3cnco3)CC2)c2ncnn12
InChIKey: QOPQSUOQWXBEPK-YHBQERECSA-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 577.65, ALogP 5.33, HBA 10, HBD 1, PSA 137.11, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(=O)n([C@H]2CC[C@H](c3cnco3)CC2)c2ncnn12
InChIKey: IFFXJMQHLNIFIO-YHBQERECSA-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 561.65, ALogP 5.17, HBA 10, HBD 1, PSA 132.68, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCCCO)CC2)c2ncnn12
InChIKey: YUPWFUHIIFPZNK-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 584.68, ALogP 4.33, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=NOC)CC2)c2ncnn12
InChIKey: RQSJYTPYWHMPMU-ZXSNDDASSA-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 553.62, ALogP 4.56, HBA 10, HBD 1, PSA 132.67, QED 0.28
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@](C)(CO)CC2)c2ncnn12
InChIKey: RITWWFNMWMJFOW-SDJJKBCASA-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 554.65, ALogP 4.56, HBA 9, HBD 2, PSA 131.31, QED 0.29
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=CCO)CC2)c2ncnn12
InChIKey: LBEIHDOAHGDOFH-SILNSSARSA-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 552.64, ALogP 4.48, HBA 9, HBD 2, PSA 131.31, QED 0.27
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=NOC(C)C)CC2)c2ncnn12
InChIKey: XTYLVGBBIVUXRM-GMEAVFFOSA-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 581.68, ALogP 5.34, HBA 10, HBD 1, PSA 132.67, QED 0.23
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=NOC3CCOCC3)CC2)c2ncnn12
InChIKey: KLVDKVJSDMQLQE-CKJBABAKSA-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 623.71, ALogP 5.11, HBA 11, HBD 1, PSA 141.9, 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)CC)CC2)c2nc(C)nn12
InChIKey: CTFRDWHSADWQCK-MCZWQBSQSA-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 640.78, ALogP 5.8, HBA 10, HBD 2, PSA 140.54, QED 0.17
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@]3(CC2)CC(C)=NO3)c2ncnn12
InChIKey: LYLXXEAJJBHHSN-FVQXVRMNSA-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 579.66, ALogP 5.09, HBA 10, HBD 1, PSA 132.67, QED 0.28
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@]3(CC2)CC(C)=NO3)c2ncnn12
InChIKey: LYLXXEAJJBHHSN-HBPSFDQZSA-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 579.66, ALogP 5.09, HBA 10, HBD 1, PSA 132.67, QED 0.28
Compound (SMILES): CCCCc1c(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: AFFUNWYVKDZHOW-HHJDMTGBSA-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 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#N)CC2)c2ncnn12
InChIKey: PXOWXTMSJVZUHX-YHBQERECSA-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 565.63, ALogP 4.47, HBA 10, HBD 1, PSA 144.1, QED 0.28
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: FUSCUOGRXUPBAM-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 582.66, ALogP 4.53, HBA 10, HBD 1, PSA 137.38, QED 0.25
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OC/C(C)=N/OC)CC2)c2ncnn12
InChIKey: JLCDCOUXLFRCQU-MXPCIROKSA-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 611.7, ALogP 4.97, HBA 11, HBD 1, PSA 141.9, QED 0.16
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)(CC)CC)CC2)c2ncnn12
InChIKey: FRJFXYFXRPNBDD-DIVCQZSQSA-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 626.76, ALogP 5.5, HBA 10, HBD 2, PSA 140.54, QED 0.19
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC3(C#N)CCC3)CC2)c2ncnn12
InChIKey: BGTFQEOEWLLQIY-DIVCQZSQSA-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 619.73, ALogP 5.64, HBA 10, HBD 1, PSA 144.1, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC3(CO)CCC3)CC2)c2ncnn12
InChIKey: FTRLHLZAUMXCBQ-DIVCQZSQSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 624.74, ALogP 5.11, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12
InChIKey: UIMVIXPPHLBIHE-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 = 2.1 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)cc2F)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12
InChIKey: HSIFXRZSGDVDFD-YHBQERECSA-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 4.85, 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](OC(C)C#N)CC2)c2ncnn12
InChIKey: KSRVQOQQRZRHHH-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 579.66, ALogP 4.86, HBA 10, HBD 1, PSA 144.1, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC(C)C(C)(C)O)CC2)c2ncnn12
InChIKey: VBTSVAGTFODCEB-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 630.72, ALogP 5.24, 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#N)CC2)c2nc(C)nn12
InChIKey: KKBZLTCZLPZVTR-FJOXCSBYSA-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 611.68, ALogP 5.3, HBA 10, HBD 1, PSA 144.1, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(O)CCC3)CC2)c2ncnn12
InChIKey: GUHSWUAMHPFMLZ-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 628.71, ALogP 5, HBA 10, HBD 2, PSA 140.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOCC2)c2ccnn12
InChIKey: LVXGUVPHCJYILA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 511.58, ALogP 4.4, HBA 8, HBD 1, PSA 107.42, QED 0.35
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(OC)cc3)CC2)c2ncnn12
InChIKey: BGRYAYPJEJBYCT-DUYHBEBVSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 632.72, ALogP 6.02, HBA 10, HBD 1, PSA 129.54, QED 0.19
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccc(OC)cc3)CC2)c2ncnn12
InChIKey: BGRYAYPJEJBYCT-LDNJAJMQSA-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 632.72, ALogP 6.02, HBA 10, HBD 1, PSA 129.54, QED 0.19
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(O)cc3)CC2)c2ncnn12
InChIKey: NVRHBOWNVVBUBJ-YOCNBXQISA-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 618.69, ALogP 5.71, 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](Oc3ccc(O)cc3)CC2)c2ncnn12
InChIKey: NVRHBOWNVVBUBJ-OGLKEZPNSA-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 618.69, ALogP 5.71, 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@@](C)(O)CC2)c2ncnn12
InChIKey: JHUMEAYIXBNVAF-IXKSNFPSSA-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 540.62, ALogP 4.31, HBA 9, HBD 2, PSA 131.31, QED 0.31
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccc(C(C)=O)cc3)CC2)c2ncnn12
InChIKey: IHBVNYQUNZPLRU-JSEFLNQRSA-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 644.73, ALogP 6.21, HBA 10, HBD 1, PSA 137.38, QED 0.17
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(C(C)=O)cc3)CC2)c2ncnn12
InChIKey: IHBVNYQUNZPLRU-KWQFAZJVSA-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 644.73, ALogP 6.21, HBA 10, HBD 1, PSA 137.38, QED 0.17
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(C(C)(C)O)cc3)CC2)c2ncnn12
InChIKey: UQLHICCAXCPNNV-KWQFAZJVSA-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 660.78, ALogP 6.23, HBA 10, HBD 2, PSA 140.54, QED 0.18
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccon3)CC2)c2ncnn12
InChIKey: IPOQWKDEGVCCKW-ZRZAMGCNSA-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 593.64, ALogP 5, HBA 11, HBD 1, PSA 146.34, QED 0.24
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccon3)CC2)c2ncnn12
InChIKey: IPOQWKDEGVCCKW-YHBQERECSA-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 593.64, ALogP 5, HBA 11, HBD 1, PSA 146.34, QED 0.24
Compound (SMILES): C=C1COC2(CCC(n3c(=O)c(Cc4ccc(-c5ccccc5-c5nc(=O)o[nH]5)cc4)c(CCC)n4ncnc34)CC2)OC1
InChIKey: WNXBGBXTJUEOJV-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 594.67, ALogP 4.86, HBA 10, HBD 1, PSA 129.54, QED 0.26
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCCCO3)c2ncnn12
InChIKey: QVQGECJQNMJCPQ-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 582.66, ALogP 4.69, HBA 10, HBD 1, PSA 129.54, QED 0.29