lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: WKSVEKKODIKFRU-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.61, ALogP 3.3, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: LPNSPIOOVDEVLP-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(Cl)c1
InChIKey: XLOOWDYSOUYPIQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.13, ALogP 5.13, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: KGZQTRVMNLJDEO-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ZAFUZFWJZFIGFF-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.53, ALogP 2.26, HBA 4, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(O)c1ccccc1
InChIKey: ZDSFKPGRKCLPQI-IALVYGIMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.14, HBA 4, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-JCGRVDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-BRWNIOCJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)C(O)(O)c1ccccc1
InChIKey: CXBXKGCIJYPSIU-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.68, ALogP 3.07, HBA 5, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1
InChIKey: JOEYLCDQZXXENX-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.67, ALogP 3.81, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CC(C)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MSJJWBNDYLGBJA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.67, ALogP 5.22, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CC(C)C
InChIKey: BIGPVGFXCYBNEC-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.69, ALogP 4.33, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CON(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: GLVBKGIWEPFSAW-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.6, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)Cc1ccccc1
InChIKey: JKLUBQRRYDQSHG-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.7, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1F
InChIKey: YSTHKEBHINUCOT-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MFMSCLPVMDMQET-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: DXUWXKHOGAOEHV-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.56, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: OTTOBVPVVCGHMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.67, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: WKSVEKKODIKFRU-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.61, ALogP 3.3, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: LPNSPIOOVDEVLP-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(Cl)c1
InChIKey: XLOOWDYSOUYPIQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.13, ALogP 5.13, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: KGZQTRVMNLJDEO-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ZAFUZFWJZFIGFF-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.53, ALogP 2.26, HBA 4, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(O)c1ccccc1
InChIKey: ZDSFKPGRKCLPQI-IALVYGIMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.14, HBA 4, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-JCGRVDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-BRWNIOCJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)C(O)(O)c1ccccc1
InChIKey: CXBXKGCIJYPSIU-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.68, ALogP 3.07, HBA 5, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1
InChIKey: JOEYLCDQZXXENX-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.67, ALogP 3.81, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CC(C)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MSJJWBNDYLGBJA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.67, ALogP 5.22, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CC(C)C
InChIKey: BIGPVGFXCYBNEC-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.69, ALogP 4.33, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CON(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: GLVBKGIWEPFSAW-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.6, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)Cc1ccccc1
InChIKey: JKLUBQRRYDQSHG-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.7, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1F
InChIKey: YSTHKEBHINUCOT-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MFMSCLPVMDMQET-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: DXUWXKHOGAOEHV-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.56, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: OTTOBVPVVCGHMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.67, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: WKSVEKKODIKFRU-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.61, ALogP 3.3, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: LPNSPIOOVDEVLP-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(Cl)c1
InChIKey: XLOOWDYSOUYPIQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.13, ALogP 5.13, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: KGZQTRVMNLJDEO-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ZAFUZFWJZFIGFF-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.53, ALogP 2.26, HBA 4, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(O)c1ccccc1
InChIKey: ZDSFKPGRKCLPQI-IALVYGIMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.14, HBA 4, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-JCGRVDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-BRWNIOCJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)C(O)(O)c1ccccc1
InChIKey: CXBXKGCIJYPSIU-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.68, ALogP 3.07, HBA 5, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1
InChIKey: JOEYLCDQZXXENX-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.67, ALogP 3.81, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CC(C)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MSJJWBNDYLGBJA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.67, ALogP 5.22, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CC(C)C
InChIKey: BIGPVGFXCYBNEC-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.69, ALogP 4.33, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CON(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: GLVBKGIWEPFSAW-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.6, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)Cc1ccccc1
InChIKey: JKLUBQRRYDQSHG-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.7, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
InChIKey: VJDHISTXKREGMF-ROUUACIJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 587.61, ALogP 1.74, HBA 10, HBD 6, PSA 219.35, QED 0.16
Compound (SMILES): CCSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JLSQGNNQLJACBA-MDKUUQCZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1068.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1ccc2c(c1)CN(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)N2
InChIKey: UNGIRLMCJAQCBU-NRQDXFCJSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1008.1
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-IOASZLSFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: PNHPVNBKLQWBKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 274.41, ALogP 3.84, HBA 2, HBD 1, PSA 28.26, QED 0.79
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(C)(=O)=O)C(C)C
InChIKey: AWVYTVIGCMPMHI-MNOVXSKESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 292.4, ALogP 0.29, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: DDXKWKGIBLVYQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.9, ALogP 5.19, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CC(C)CC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: MBMNFMYCQWWSCY-AEFFLSMTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.52, ALogP 2.64, HBA 4, HBD 2, PSA 92.34, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1.O=C(O)C(=O)O
InChIKey: BXNBBROGRYSGOF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 511.49, ALogP 3.73, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSCC1CCCCC1
InChIKey: QXGCHERXZDRDDL-MKDGSZCOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 346.49, ALogP 1.06, HBA 6, HBD 3, PSA 101.65, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CSCc1ccccc1
InChIKey: WAUFRWRDADWDFP-MKDGSZCOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 340.44, ALogP 0.68, HBA 6, HBD 3, PSA 101.65, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMLCYZZOFMMMKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 457.62, ALogP 5.3, HBA 2, HBD 1, PSA 64.04, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1ccc2c(c1)CN(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)N2
InChIKey: FVKAGOPTDOJBBC-QKRFPXMZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1093.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[C@H](Cc1c[nH]cn1)N2
InChIKey: DDXHBKSGOKMUDG-ZSDZGELKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 996.1, ALogP -0.56, HBA 13, HBD 13, PSA 391.77, QED 0.02
Compound (SMILES): Cc1c(CCC2CCCCC2)c(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: FCGPWKCJPCLCKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for inhibition of human carbonic anhydrase (hCA II)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.45, ALogP 3.2, HBA 5, HBD 1, PSA 99.6, QED 0.82
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: NTSXERLNWNEXJZ-BXWFABGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.53, ALogP 2.99, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: KSIHAKPPGYLAQZ-ILXRZTDVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.46, ALogP 1.06, HBA 5, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)C1
InChIKey: WDOUSOAMPWULRN-BXWFABGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.52, ALogP 2.6, HBA 4, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): Nc1c2c(nc3ccc(O)cc13)CCCC2O
InChIKey: RIGISKTXVJDQAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 230.27, ALogP 1.89, HBA 4, HBD 3, PSA 79.37, QED 0.65
Compound (SMILES): Nc1c2c(nc3c(O)cccc13)CCCC2O
InChIKey: XCKIEOAYFJMUCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.27, ALogP 1.89, HBA 4, HBD 3, PSA 79.37, QED 0.65
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C=O)Cc1ccccc1
InChIKey: KJQGKLXPJNUSSM-MJGOQNOKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.93, ALogP 2.57, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: RPUXCIYWJSVFFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: MRQZZXHSUJAGCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: CIULMMPWCGRWGX-RTXFEEFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.4, ALogP 0.71, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): N[C@H](CSCC1CCCCC1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: PCYWWZYLMGJJJD-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.42, ALogP 3.65, HBA 4, HBD 3, PSA 75.35, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)[C@H](N)CSCC1CCCCC1)c1cccc2ccccc12
InChIKey: WLYBMNMEJOMQSQ-USCONSEESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.59, ALogP 4.02, HBA 4, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): CC(N/N=C(\S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12
InChIKey: KLYOLLLMOLFUSQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2585 nM (pChEMBL 5.590000152587891)
Descriptors: MW 392.53, ALogP 3.3, HBA 5, HBD 2, PSA 56.65, QED 0.31
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: BYBVYIPUGPZRSX-OLZOCXBDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.88, ALogP 1.32, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: CWSIMKXTDWFTHH-VHSSKADRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.5, ALogP 2.85, HBA 4, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: SCJLBSUVLVWJKA-KEYYUXOJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZLVJBSQEZXKUSC-IOASZLSFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.47, ALogP 1.98, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: NZHGHSOVEJXYOP-UXHICEINSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 1.92, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: VHCOMPFCZPOZFX-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.61, ALogP 5.4, HBA 3, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C1=C(CCN2CCCCC2)Cc2ccccc21)c1ccccn1
InChIKey: HCFXLIDWFGBUOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.49, ALogP 5.07, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: CIULMMPWCGRWGX-UHTWSYAYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.4, ALogP 0.71, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2C(C)c1ccccn1
InChIKey: SEVOIKJSSMTXNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-WWGRRREGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCN(CC)CCC1=C(C(C)c2ccccn2)c2ccccc2C1
InChIKey: SZXDNUASCUAYNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: OATWUYJMZFPPQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-HLIPFELVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.49, ALogP 3.08, HBA 3, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@H](C(C)C)N(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: IGCIZAKSRNAXDY-WBVHZDCISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 386.49, ALogP 2.2, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: GQDZAWNAKAUAKZ-MOPGFXCFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.52, ALogP 2.88, HBA 4, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: KGRBLSVVHPKWET-KGLIPLIRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.33, ALogP 2.48, HBA 4, HBD 3, PSA 75.35, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: YRPJYKPVEZLUPC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 4224 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: LILGWEMIANQXTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(Cl)cc21)c1ccccn1
InChIKey: LQOJFNRTYZDTBR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: BFWJOXOPWHDMIX-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.83, ALogP 1.42, HBA 4, HBD 4, PSA 104.45, QED 0.58
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: MWCSNJORWYOCJS-SQNIBIBYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 328.41, ALogP 1.16, HBA 4, HBD 4, PSA 95.58, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccccc1O
InChIKey: RBUHQVVKEDDPLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 195.26, ALogP 1.72, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(ncn2CCC)c(=O)[nH]1
InChIKey: KVGKCEJSYDJMBS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 1.92, HBA 8, HBD 1, PSA 113.42, QED 0.53
Compound (SMILES): Nc1c2c(nc3c(Cl)cccc13)CCCC2
InChIKey: DREAHDLCWZKIJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: RUMXIFYYJHGJLC-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.44, ALogP 2.36, HBA 5, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: MNPQHZXFYWERAK-OLZOCXBDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.41, ALogP 1.17, HBA 5, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: SUJSQBYCMPEUIG-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.52, ALogP 4.63, HBA 4, HBD 3, PSA 102.48, QED 0.36