lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OWDILLAJRMQULG-WXFSEBKWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 3383.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: KEIJHDPBOCDTAZ-NWDRABMFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3392.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FBMJIUYNKXGQJS-WTQQSTSBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3451.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OUNVBXCQZNPRJS-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 3352.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: RNAOOYPBNFQBFO-OBQIICFVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 3411.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: HIJZLAIUAWNUSV-NODJQGKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3336.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DYYIVFGWEORZKN-VOKUODBCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 3395.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YXZAHBKFVFYJIH-ZCYUXVDHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 3279.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ADJJGOQHOCYWMY-JIZPBCELSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3338.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CYJLAZUBSDMCSO-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3337.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OMULWEWTICHASN-UCELLWCOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 3289.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UCAVFBGFIVAZMH-UCELLWCOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 3291.68
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CC(=O)N3CCCCC3)cc2)cc1
InChIKey: NLDOPIPRAHLISM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.59, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ALMYDBLKQQSJKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.59, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CCN3CCCCC3)cc2)cc1
InChIKey: ADEZXGOTOXTWTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.6, ALogP 6, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): C(CCCCN1CCCCC1)CCCCN1CCCCC1
InChIKey: SYJLKORWRZYKOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 294.53, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)ccc21
InChIKey: WIUTZMQRXHUOSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 238.29, ALogP 2.66, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCN1C(=O)CCc2cc(-c3cccnc3)ccc21
InChIKey: JHQOUGAVAKNADW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 5177 nM (pChEMBL 5.289999961853027)
Descriptors: MW 252.32, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1
InChIKey: LNWWJGFDKHJMCB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 258.71, ALogP 3.29, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc([N+](=O)[O-])c2N1
InChIKey: VKCHBDVJGGPFCP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 5402 nM (pChEMBL 5.269999980926514)
Descriptors: MW 269.26, ALogP 2.54, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: AGJMKOWUYMABQR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1
InChIKey: HVELTVXSVCFFQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-DGCLKSJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced effect by luciferase receptor gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: BBFPHHUPBWYLHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.3, ALogP 1.54, HBA 4, HBD 1, PSA 59.79, QED 0.73
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): Cc1ccc(-c2[nH]c3c(=O)n(C)c(=O)n(C)c3c2O)cc1
InChIKey: OEJGMOSOPQXTQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 285.3, ALogP 1.25, HBA 5, HBD 2, PSA 80.02, QED 0.71
Compound (SMILES): O=C(O)c1cn(CCCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIKey: GNKSISMYHDFYGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.29, ALogP 4.37, HBA 4, HBD 2, PSA 79.53, QED 0.56
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO)c1ccc(Cl)cc1Cl
InChIKey: QTRXAOFKOCDEMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.22, ALogP 3.23, HBA 5, HBD 2, PSA 96.6, QED 0.63
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCO)c1ccc(Cl)cc1Cl
InChIKey: YJAOBOAZEGBKSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.25, ALogP 3.62, HBA 5, HBD 2, PSA 96.6, QED 0.59
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O
InChIKey: OZYHJYRSCKCZKX-WSVATBPTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.22, ALogP 4.2, HBA 5, HBD 2, PSA 96.6, QED 0.36
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIKey: OFUHXMUPWBDUCT-RDPSFJRHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJKOYZFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN(C)C
InChIKey: DIEUHEQWLCVFKO-DNVCBOLYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-RDTXWAMCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: PXFCLZUOFIJVNC-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 299.44, ALogP 4.06, HBA 3, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1CS(=O)(=O)c2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: KXCIACPDRWQKBQ-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 2.74, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIKey: FTQUSRCNRLUCRK-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.32, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: AKOJURNFNIUCOV-AEFFLSMTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.44, ALogP 3.65, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: AKOJURNFNIUCOV-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.65, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: SQKSQRKXCFBFLF-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: CTWXBIFRMUJGIB-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 627.64, ALogP 5.92, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: MEXADSOJSYPZRE-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 613.61, ALogP 5.53, HBA 7, HBD 2, PSA 116.55, QED 0.16
Compound (SMILES): Cc1c(-c2cccc(OCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: SOUIZGJPJARRHY-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 599.58, ALogP 5.14, HBA 7, HBD 2, PSA 116.55, QED 0.18
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: WWIQHIRTDVHNNM-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 645.63, ALogP 6.05, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: VUFHHJKMMITIBF-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 631.6, ALogP 5.66, HBA 7, HBD 2, PSA 116.55, QED 0.15
Compound (SMILES): CN1CCC(CCOc2cc(NCC3CCC4(CC3)CC4)nc(C#N)n2)CC1
InChIKey: IXULIQOVYWLEAV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.54, ALogP 3.84, HBA 6, HBD 1, PSA 74.07, QED 0.77
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCCO)c1ccc(Cl)cc1Cl
InChIKey: SSPBWTFFSSUCTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.28, ALogP 4.01, HBA 5, HBD 2, PSA 96.6, QED 0.43
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CN
InChIKey: RQRGTZIPGLRQOJ-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN
InChIKey: BHTUHPLMWNGSLY-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2CO[C@@H]1CN
InChIKey: BHTUHPLMWNGSLY-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KDOFPFPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCC(CC)c1cc(C)nn2c(-c3sc(N4CCOCC4)nc3Cl)c(C)nc12
InChIKey: PHKJVUUMSPASRG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity to human recombinant CRF2 in HEK cell line assessed as inhibition constant incubated for 4 to 5 hrs by Scintillation Proximity Assay
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.98, ALogP 4.86, HBA 7, HBD 0, PSA 55.55, QED 0.59
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@H]1CN(C)C
InChIKey: XHOQDMBOUAKHDY-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1
InChIKey: BDCMARKCSKLIKU-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN(C)C[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1
InChIKey: UDDSGRJSILNSQD-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12
InChIKey: VPTOWUWJWIVXIJ-LAUBAEHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 303.4, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-CRAIPNDOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12
InChIKey: VPTOWUWJWIVXIJ-DYESRHJHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.4, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN
InChIKey: RQRGTZIPGLRQOJ-CXAGYDPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1CSc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: RHFJKUASNIKDKP-SJKOYZFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.86, ALogP 4.4, HBA 3, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1SCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OWDDBNVCYYHRPW-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.86, ALogP 4.29, HBA 3, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-VQIMIIECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1F
InChIKey: PATATAHKRVWCHN-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.33, ALogP 3.06, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CNC
InChIKey: OBPAJKUDOWNRDR-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIKey: OBPAJKUDOWNRDR-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1OC
InChIKey: VBCNPTPFVJBMLY-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.93, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(Cl)c1C
InChIKey: PQCPVVBGHDVKFV-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.82, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(F)cc1C
InChIKey: BDDVUVHPEHJEPJ-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cc(F)ccc1C
InChIKey: TUPKUZCHBMCYHC-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: FTTNLGGOMYVLOP-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCc1cccc(F)c1O[C@H]1c2ccccc2CO[C@H]1CNC
InChIKey: BKCSCHQRSOSNPN-HKUYNNGSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.39, ALogP 3.63, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(F)cccc1C(F)(F)F
InChIKey: ULFUJAQEYUFVSH-HOTGVXAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 355.33, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-APWZRJJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KSSFIOAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CNC
InChIKey: VVQIWKYSMSGPNS-DNVCBOLYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC
InChIKey: VVQIWKYSMSGPNS-KXBFYZLASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: CGROONDICFFSDT-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.94, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
InChIKey: CXPBQZMFIYKTNA-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.44, ALogP 3.5, HBA 6, HBD 2, PSA 99.84, QED 0.35
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3cccc(O)c3)C2)c1
InChIKey: HAWJYJKVVJPFCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
Measurement: IC50 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.44, ALogP 5.46, HBA 4, HBD 2, PSA 52.82, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: TUVSIMUHFGGVNU-URXFXBBRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.92, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: DEQANNDTNATYII-OULOTJBUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1019.26
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2Br)CC1
InChIKey: HJUPPNTXGDFNAO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.44, ALogP 4.6, HBA 6, HBD 1, PSA 74.07, QED 0.64
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(Nc3cccc(Cl)c3F)ccc21
InChIKey: CIHHBHCZUILBGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.77, ALogP 4.26, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: DOZOEVMWLCTNJB-OJRZISNZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.39, ALogP 2.61, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): Cc1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1
InChIKey: GFEWCURVFSNXHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 345.47, ALogP 6.06, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CCC3)c1
InChIKey: OYBYKWZIDBDHAI-DHLKQENFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.95, ALogP 5.4, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1
InChIKey: CMDOHFNBDHCOOG-UNMCSNQZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.91, ALogP 4.41, HBA 5, HBD 3, PSA 91.68, QED 0.51
Compound (SMILES): CN/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ONVVZBADBZXLMG-NSKAYECMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.43, ALogP 2.89, HBA 8, HBD 3, PSA 106.04, QED 0.35
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F
InChIKey: KVQIKILPEUOSQA-GESPGMLMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 458.42, ALogP 3.83, HBA 8, HBD 3, PSA 106.04, QED 0.22
Compound (SMILES): COc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1
InChIKey: DRLWGTWSWZETCV-IPPBACCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.51, ALogP 5.1, HBA 8, HBD 2, PSA 103.24, QED 0.32
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(-c3ccncc3)cc2c1=O
InChIKey: YXOIEFBLRHRMIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 1.75, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1cccc(Cl)c1F)C2=O
InChIKey: QYJRHUJTNLSDPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.75, ALogP 2.73, HBA 6, HBD 2, PSA 105.47, QED 0.83