lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: FUUWOHHJIKTUIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.24, ALogP 4.31, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Cl)c2n1
InChIKey: FWXFLHLNXMUVDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.79, ALogP 4.2, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Cl)c2n1
InChIKey: AIEKRKAVLKYXDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.79, ALogP 4.2, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
InChIKey: WVUDZDGNXHQQNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.69, ALogP 4.82, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC(C)c1cc(NCc2ccncc2)n2ncc(Br)c2n1
InChIKey: QUSLQUWKRMPMAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.23, ALogP 3.62, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NCc2ccncc2)n2ncc(Br)c2n1
InChIKey: AXTMWNUGUQHTGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.26, ALogP 3.8, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): N#Cc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12
InChIKey: RZZXVVUNTHOTSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.36, ALogP 3.28, HBA 6, HBD 1, PSA 78.9, QED 0.62
Compound (SMILES): CN1CCN(c2cc(NCc3cccnc3)n3nccc3n2)CC1
InChIKey: ITTPODBQPIXMDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 323.4, ALogP 1.49, HBA 7, HBD 1, PSA 61.59, QED 0.78
Compound (SMILES): CN1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIKey: XJYQXFOMCPXSMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.3, ALogP 2.25, HBA 7, HBD 1, PSA 61.59, QED 0.72
Compound (SMILES): CN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIKey: UPNMBPLODWPJQQ-GOSISDBHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.39, ALogP 3.08, HBA 4, HBD 2, PSA 88.47, QED 0.77
Compound (SMILES): CN1CC2=C(C(=O)N1)C(c1ccc(C#N)cc1S(C)(=O)=O)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIKey: SQKLAVRTFWIBGN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.48, ALogP 2.48, HBA 6, HBD 2, PSA 122.61, QED 0.66
Compound (SMILES): CN1CC2=C(C(=O)N1)C(c1ccc(C#N)cc1C(F)(F)F)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIKey: MFPYPFDSMNUTCJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.38, ALogP 4.1, HBA 4, HBD 2, PSA 88.47, QED 0.61
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NN(Cc2ccccc2F)C3)cc1
InChIKey: PZJBJICBUJRZED-XMMPIXPASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 521.47, ALogP 4.79, HBA 4, HBD 2, PSA 88.47, QED 0.48
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NN(CCN2CCOCC2)C3)cc1
InChIKey: QBKBCVKHXGJUQY-HSZRJFAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 526.52, ALogP 2.78, HBA 6, HBD 2, PSA 100.94, QED 0.62
Compound (SMILES): CCN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIKey: ITWAOGDJFMKGEA-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.41, ALogP 3.47, HBA 4, HBD 2, PSA 88.47, QED 0.76
Compound (SMILES): CN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)N(CC(=O)N(C)C)C(=O)N2c1cccc(C(F)(F)F)c1
InChIKey: AFCCCNBAOWYDCL-JOCHJYFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.49, ALogP 2.88, HBA 5, HBD 1, PSA 99.99, QED 0.68
Compound (SMILES): N#Cc1ccc([C@@H]2C3=C(CN(CCO)NC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(N)=O)cc1
InChIKey: MRCRROBDEBFNNF-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.46, ALogP 1.64, HBA 6, HBD 3, PSA 143, QED 0.53
Compound (SMILES): CN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1ccc(F)c(C(F)(F)F)c1
InChIKey: CEOYSUXKJLXUKL-GOSISDBHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In Vitro Inhibition Assay: The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable peptide substrate leads in this connection to an increase in the fluorescent light. The signal intensity of the fluorescent light is directly proportional to the enzyme activity. The effective concentration of a test compound at which half the enzyme is inhibited (50% signal intensity of the fluorescent light) is indicated as IC50.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.38, ALogP 3.22, HBA 4, HBD 2, PSA 88.47, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)c2ccccn2)C1
InChIKey: NKBTZZMPHFITPK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.39, ALogP 3.42, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(C)(C)c1ccccc1OC1CN(C(=O)CC(=O)O)C1
InChIKey: VZDYQTRPYQHMNA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 291.35, ALogP 2.05, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): CC(C)(C)c1ccccc1OC1CN(C(=O)CCC(=O)O)C1
InChIKey: PSHYFYJKCNFREU-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.37, ALogP 2.44, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CC(C)(C)c1ccccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIKey: XLYWLYSWWOCKHN-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 317.39, ALogP 2.44, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CC(C)(C)c1ccccc1SC1CN(C(=O)c2ccccn2)C1
InChIKey: ZSFWCKZRUHPJJU-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.46, ALogP 4, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC(C)(C)c1ccccc1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1
InChIKey: CQWQQLVBUREWGV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.48, ALogP 3.28, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CC(C)(C)c1ccccc1OC1CCN(C(=O)c2ccccn2)CC1
InChIKey: SHJPHAPMYYIOPL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.45, ALogP 4.06, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)CCC(=O)O)C1
InChIKey: MFLYJCRJWVKULI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.36, ALogP 2.58, HBA 3, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)C(=O)N1CCC(COc2ccccc2C(C)(C)C)CC1
InChIKey: VQARHRAUNOXKGL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.62, ALogP 3.24, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)CC(=O)O)C1
InChIKey: PFEZDLVKOIISTQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 323.36, ALogP 2.44, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(Cl)ccc1OC1CN(C(=O)c2ccccn2)C1
InChIKey: MTTONBREWKOVPJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.84, ALogP 3.94, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(Cl)ccc1OC1CN(C(=O)CCC(=O)O)C1
InChIKey: XXZMMFIPSMQAGF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.82, ALogP 3.09, HBA 3, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): CC(C)(C)c1ccccc1OCC1CCN(C(=O)CC(=O)O)C1
InChIKey: JBYMTVTUASEWJL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.4, ALogP 2.69, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(Cl)ccc1OCC1CN(C(=O)C(=O)O)C1
InChIKey: HSZKIGUXCRPTEG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.79, ALogP 2.56, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)CC(=O)O)C1
InChIKey: KTLLCGZVUMCLKI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: The action of the compound of the present invention to inhibit binding of RBP4 and retinol and TTR was evaluated using the Retinol-RBP4-TTR ELISA (human-type ELISA) system.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.39, ALogP 2.83, HBA 3, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: NWXLNEMDCWELOX-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 370.5, ALogP 3.03, HBA 5, HBD 1, PSA 61.61, QED 0.88
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1
InChIKey: OEQABNLZLBEHPD-SSGKUCQKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.64, ALogP 4.22, HBA 6, HBD 1, PSA 70.84, QED 0.63
Compound (SMILES): O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: JNSGCKSGQOFGBY-KBQPQWKXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 468.64, ALogP 3.96, HBA 6, HBD 2, PSA 81.84, QED 0.64
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: CXLYWFQWNGCVEG-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.52, ALogP 3.42, HBA 5, HBD 1, PSA 61.61, QED 0.83
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: JSEGPLRTWBZZOJ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.55, ALogP 3.05, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: UOQPMMUMTSDTOB-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.52, ALogP 2.4, HBA 6, HBD 2, PSA 81.84, QED 0.74
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: PNHVOOVVCPJXPA-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.5, ALogP 2.01, HBA 6, HBD 2, PSA 81.84, QED 0.79
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: WVCHGRAYLHEGAY-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.52, ALogP 2.66, HBA 6, HBD 1, PSA 70.84, QED 0.77
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)CC1
InChIKey: IXDPGYMHLOZKPR-ZWGSZDQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 482.67, ALogP 4.61, HBA 6, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: LJEOXWDSLFLRNN-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.62, ALogP 3.83, HBA 6, HBD 1, PSA 70.84, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CCOCC1
InChIKey: SQLGEXQBAJPFNZ-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 440.59, ALogP 3.44, HBA 6, HBD 1, PSA 70.84, QED 0.74
Compound (SMILES): CCOCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: WRBKFBAHOMAFKJ-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 3.05, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CC1
InChIKey: SVONVXKDHRPGFI-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 396.54, ALogP 3.42, HBA 5, HBD 1, PSA 61.61, QED 0.81
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: XGWUEDFPOSFGBM-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 406.55, ALogP 2.45, HBA 6, HBD 1, PSA 78.68, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: DKJHWZSZJVWAQC-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.57, ALogP 3.5, HBA 5, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: KNWOHCMLVYZTJW-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 420.58, ALogP 2.84, HBA 6, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: UJBLYPURSDWDKF-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.59, ALogP 2.29, HBA 6, HBD 1, PSA 81.92, QED 0.72
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: TYZKGCIDJUPIPC-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.59, ALogP 3.89, HBA 5, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: PXCHOWMQGZACON-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.62, ALogP 3.52, HBA 6, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)CC1
InChIKey: GSZBDACNBVTFKJ-ZWGSZDQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 498.74, ALogP 5.08, HBA 6, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-SSGKUCQKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: CCIIACYBEVIIIN-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 416.59, ALogP 3.13, HBA 6, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: OFWNLCWKTRJZBM-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 470.68, ALogP 4.3, HBA 6, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1)C1CCOCC1
InChIKey: ZERNPQRYLXBKKZ-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.66, ALogP 3.91, HBA 6, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-MLCQCVOFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: OYIQKTRWSDEITE-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.56, ALogP 2.48, HBA 6, HBD 2, PSA 68.7, QED 0.78
Compound (SMILES): O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: WKCSANGLEHNNKN-KBQPQWKXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.71, ALogP 4.42, HBA 6, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12
InChIKey: IQGWEXBXERIPCR-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 483.62, ALogP 4.88, HBA 6, HBD 1, PSA 74.5, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: BUNARIUEVNWERA-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 422.62, ALogP 2.92, HBA 6, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: RRYHHCNEVZLSCS-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 436.65, ALogP 3.31, HBA 6, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SQRMELSMCDEARL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 770.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.51, ALogP 2.22, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOCC1
InChIKey: NNECCFXSSVWBTA-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 503.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.6, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.73
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: WBVLCBQDISBZLH-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.63, ALogP 3.02, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: RSOWGGVCBJACCG-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HHRGFYRLYOYIFM-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 386.54, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-YGQOYYDZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 458.6, ALogP 2.01, HBA 7, HBD 1, PSA 76.16, QED 0.67
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: PZYRQKWSXFGUED-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.54, ALogP 1.85, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ZDFGDUYZGMNXLU-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1018.3 nM (pChEMBL 5.989999771118164)
Descriptors: MW 450.61, ALogP 1.25, HBA 7, HBD 1, PSA 91.84, QED 0.67
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HUEMJHLBWFDXTF-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 388.51, ALogP 1.2, HBA 6, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YMPBYYINMWNUQV-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 402.54, ALogP 1.59, HBA 6, HBD 2, PSA 77.93, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOC1
InChIKey: YNWOVSGFFVVSBU-UQTQIZBZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 428.58, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1
InChIKey: HZQQJAKATKCPDP-DDDLIOIYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.58, ALogP 2.38, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1
InChIKey: HAABSCYMCZRVTB-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 481.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.58, ALogP 3.52, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: HQAMJNKOXUQUKS-XYWHTSSQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.57, ALogP 3.66, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1
InChIKey: HMAKCCQMRGCRHO-XYWHTSSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 289.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.03, ALogP 4.17, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: JVTXPXRMOCVEDH-XYWHTSSQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 502.58, ALogP 4.54, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ILSVAZDAOVUDJJ-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.57, ALogP 1.64, HBA 6, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HFJVMFBCUWJLFO-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.6, ALogP 2.03, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: OXMLHENURKVGGZ-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.63, ALogP 3.21, HBA 6, HBD 1, PSA 74.77, QED 0.65
Compound (SMILES): O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XPKWZBRQMHEAAX-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 412.58, ALogP 3, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCC1
InChIKey: IUHXMQOKDMHFCT-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 412.58, ALogP 3, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCOC1
InChIKey: RBGONAOLWTWGIH-HBCBNPTOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.6, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.73
Compound (SMILES): C[C@]1(O)CC[C@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
InChIKey: XLIXPJRYIUCZIQ-IYQCHBLZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 470.66, ALogP 3.14, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): C[C@]1(O)CC[C@@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
InChIKey: XLIXPJRYIUCZIQ-HUULMPCJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 470.66, ALogP 3.14, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCCCC2)cc1
InChIKey: UBLOWVVYFMMWMS-YOCNBXQISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 517.72, ALogP 4.51, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1
InChIKey: WVPMAZJVALETCI-ALOJWSFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 867.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 519.69, ALogP 3.35, HBA 7, HBD 1, PSA 70.17, QED 0.6