lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (Prostanoid receptor binding assay) EUB0000334a SLC6A3
Measurement: Ki = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor
Measurement: Ki = 6983 nM (pChEMBL 5.159999847412109)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells by cell-based functional assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Selectivity interaction (Prostanoid receptor binding assay) EUB0000334a TBXA2R
Measurement: Ki = 6489 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2A adrenergic receptor
Measurement: Ki = 7609 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells by radioligand binding assay
Measurement: Ki = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cells by radioligand binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cells by radioligand binding assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 6277 nM (pChEMBL 5.199999809265137)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK cells by radioligand binding assay
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK cells by radioligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in HEK cells by radioligand binding assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT expressed in HEK cells by radioligand binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT expressed in HEK cells by radioligand binding assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): c1ccc2cc(-n3nncc3-c3ccncc3)ccc2c1
InChIKey: FCDZUFRFVMBMLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3nn[nH]c3-c3ccncc3)ccc2c1
InChIKey: MTQPZJROIXYNGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): c1ccc2cc(-c3[nH]ncc3-c3ccncc3)ccc2c1
InChIKey: GLFSGNWAZDGYBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc2cc(-c3ncncc3-c3ccncc3)ccc2c1
InChIKey: FYTQPCAWJIMNQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.33, ALogP 4.36, HBA 3, HBD 0, PSA 38.67, QED 0.55
Compound (SMILES): COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: AWOBNFLQJMXKNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.38, ALogP 2.29, HBA 6, HBD 1, PSA 90.93, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: JPIZSBPXRHIUHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 2.92, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: CXVQPBGRFMDFAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 2.62, HBA 5, HBD 0, PSA 72.91, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCO2
InChIKey: MBCNWYWIPIQFSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.39, ALogP 2.37, HBA 5, HBD 0, PSA 72.91, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: ZNIQGOSLXCIOQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.38, ALogP 2.89, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: IWNVSMDZIXWGCJ-MUGJNUQGSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 569.55, ALogP -1.05, HBA 7, HBD 6, PSA 217.46, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: ZAWSZEMYLTVTJV-GVDRCSPZSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 545.49, ALogP -2.82, HBA 8, HBD 8, PSA 246.48, QED 0.11
Compound (SMILES): CC(C)Sc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIKey: VZDNSVLKUBJABZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 3.96, HBA 3, HBD 0, PSA 53.22, QED 0.79
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2)n2ncnc2n1
InChIKey: ABSGVZMTMIBNIK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.27, ALogP 2.18, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: WJPFMVDWJZUPGD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.28, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): Cc1cc(NCCc2ccccc2)n2ncnc2n1
InChIKey: IIUSBKRNOGJEKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 253.31, ALogP 2.09, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(NCCCc2ccccc2)n2ncnc2n1
InChIKey: WKMKXAJEUIARKZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 267.34, ALogP 2.48, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): CCCCCCCNc1cc(C)nc2ncnn12
InChIKey: RDPQKERGSHHMJG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 247.35, ALogP 2.82, HBA 5, HBD 1, PSA 55.11, QED 0.76