lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: RYPZHRBSAAITNL-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 79310 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 3.87, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: GCISKOCCNUBHDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.63, ALogP 3.49, HBA 6, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NJTCYGAQRADUAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.46, ALogP 4.09, HBA 6, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FBKYNXBETLTSPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.49, ALogP 4.48, HBA 6, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: FOBZBVWBEVBZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.01, ALogP 3.58, HBA 6, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: OQWYJSDRCMFVSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.03, ALogP 3.97, HBA 6, HBD 1, PSA 65.54, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: CBJLKVBQMMAZQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.57, ALogP 3.69, HBA 7, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: PXFNUVRXAKDHRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 514.6, ALogP 4.08, HBA 7, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1
InChIKey: KKOAHOJCVVPWLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 422.6, ALogP 2.85, HBA 7, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1
InChIKey: VNEIHMUMEPSZBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 436.63, ALogP 3.24, HBA 7, HBD 1, PSA 65.54, QED 0.55
Compound (SMILES): O=S(=O)(NCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: MRQHTSWENGWSMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.61, ALogP 3.55, HBA 6, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: XILFFKQSRRILNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 466.63, ALogP 3.94, HBA 6, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: RCWSDRYOQJIECB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.66, ALogP 4.33, HBA 6, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: HKXKURPRSDNOEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.08, ALogP 4.59, HBA 6, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: YASIAEWQHNEVDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 515.1, ALogP 4.98, HBA 6, HBD 1, PSA 65.54, QED 0.34
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: MDQMLURYMYEWDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.66, ALogP 4, HBA 7, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: XKMZCZXGCDUIMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.69, ALogP 4.39, HBA 7, HBD 1, PSA 65.54, QED 0.37
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: KXOTZGMYAFGHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 507.11, ALogP 4.66, HBA 7, HBD 1, PSA 65.54, QED 0.37
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: JJLIADRRWNTBBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.13, ALogP 5.05, HBA 7, HBD 1, PSA 65.54, QED 0.33
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: UVIRMXOGFYHFJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.68, ALogP 4.45, HBA 7, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: OIEGDDBPBCGRNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.71, ALogP 4.84, HBA 7, HBD 1, PSA 65.54, QED 0.34
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cnc2ccccn12
InChIKey: YXPPQEAUYCKYSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.6, ALogP 2.43, HBA 8, HBD 1, PSA 82.84, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cnc2ccccn12
InChIKey: IWCRACLNBWLIAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 470.62, ALogP 2.82, HBA 8, HBD 1, PSA 82.84, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2scnc12
InChIKey: SCCJGBCCPYUPOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 473.65, ALogP 3.4, HBA 8, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2scnc12
InChIKey: YQHLZLIFZLFKSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 487.68, ALogP 3.79, HBA 8, HBD 1, PSA 78.43, QED 0.38
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: NYRDAOIKGSCMQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.53, ALogP 2.63, HBA 6, HBD 1, PSA 78.68, QED 0.6
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: UGKBAMPEXOAPEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.56, ALogP 3.02, HBA 6, HBD 1, PSA 78.68, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OEUUOVONAQZIBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.39, ALogP 3.63, HBA 6, HBD 1, PSA 78.68, QED 0.53
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZWISNUUPDBRYSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 483.42, ALogP 4.02, HBA 6, HBD 1, PSA 78.68, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: WPDFUYMLDBHNAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.94, ALogP 3.11, HBA 6, HBD 1, PSA 78.68, QED 0.55
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: RHNJWNWKMNDAAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.97, ALogP 3.5, HBA 6, HBD 1, PSA 78.68, QED 0.51
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: MOXRKUZTWOCHHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.5, ALogP 3.22, HBA 7, HBD 1, PSA 87.91, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: XCQOYNXZUPVYAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.53, ALogP 3.61, HBA 7, HBD 1, PSA 87.91, QED 0.45
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIKey: VIYCCCHLLWDXDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.53, ALogP 2.38, HBA 7, HBD 1, PSA 78.68, QED 0.61
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1
InChIKey: QOUKQMLUTNKYNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.56, ALogP 2.77, HBA 7, HBD 1, PSA 78.68, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: CJGUBEHBJWODAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.56, ALogP 3.47, HBA 6, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: YKTBDLSRILDSHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.59, ALogP 3.86, HBA 6, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: JRESDQOKKZYZGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.01, ALogP 4.13, HBA 6, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: OYNMVCMJTOXTRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.04, ALogP 4.52, HBA 6, HBD 1, PSA 78.68, QED 0.36
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: DCFQCUAMUNSALM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.59, ALogP 3.53, HBA 7, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: JYPDEXJCUSDKRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.62, ALogP 3.92, HBA 7, HBD 1, PSA 78.68, QED 0.39
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: UYSWWUHGOKVFCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 491.04, ALogP 4.19, HBA 7, HBD 1, PSA 78.68, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: HVNIAEADLPQYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.07, ALogP 4.58, HBA 7, HBD 1, PSA 78.68, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: ILLBBUJFUQIJOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.61, ALogP 3.98, HBA 7, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: RJBZCOQIWDMFST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.64, ALogP 4.37, HBA 7, HBD 1, PSA 78.68, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cnc2ccccn12
InChIKey: KGQVGHYBVLHORN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.56, ALogP 2.36, HBA 8, HBD 1, PSA 95.98, QED 0.41
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIKey: DIXICAHJOXMZSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.58, ALogP 2.93, HBA 8, HBD 1, PSA 91.57, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIKey: KJUKPXSKIBFZAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 471.61, ALogP 3.32, HBA 8, HBD 1, PSA 91.57, QED 0.39
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: KJWQBYGNNGUYBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.51, ALogP 3.43, HBA 5, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: YFKQSGLMKFTUJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 431.53, ALogP 3.82, HBA 5, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: BPVLKJSAFIGBKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.56, ALogP 4.21, HBA 5, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WASWXYVTAUBCDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 486.4, ALogP 4.82, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BOERTKKBWLOLLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 500.42, ALogP 5.21, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: FQRIRCXYLMTNDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.94, ALogP 4.31, HBA 5, HBD 1, PSA 75.44, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: DCVQHBNYAZYIKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.97, ALogP 4.7, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: XRUQWQMSCMPGRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 501.5, ALogP 4.41, HBA 6, HBD 1, PSA 84.67, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: KQKAKONSXJYMCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 515.53, ALogP 4.8, HBA 6, HBD 1, PSA 84.67, QED 0.33
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIKey: FKKQLJVJIIRDRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 423.54, ALogP 3.58, HBA 6, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIKey: BDBDYFWUCQEXEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.56, ALogP 3.97, HBA 6, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: ZHUCAIBXMOFDCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: MUGRBHXUBJDHNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.57, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: NLQDMIUSBFMXRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.59, ALogP 5.06, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: UBEFEBGEUSHFSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: MCYLXTMEEBXVDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.57, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: LSCFXOJSPYZWQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 481.59, ALogP 5.06, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: MAKSMZIXXYIHFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 502.01, ALogP 5.32, HBA 5, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: LMPJCXOOACXKHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 516.04, ALogP 5.71, HBA 5, HBD 1, PSA 75.44, QED 0.3
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIKey: NJJMNKOVGYIOBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.6, ALogP 4.73, HBA 6, HBD 1, PSA 75.44, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIKey: CUNIDKSASOTBGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: SNDXGGDDBIUIIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.6, ALogP 4.73, HBA 6, HBD 1, PSA 75.44, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: XTENPQMXIHRLGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 508.04, ALogP 5.38, HBA 6, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: ZMIWRRKLVCCVBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.07, ALogP 5.77, HBA 6, HBD 1, PSA 75.44, QED 0.3
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
InChIKey: RAYWFVBTQQRRAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 505.61, ALogP 5.18, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
InChIKey: GCGNPPCFOWHEEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.64, ALogP 5.57, HBA 6, HBD 1, PSA 75.44, QED 0.31
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12
InChIKey: QVJKMHVHKSTLSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 536.09, ALogP 6.08, HBA 6, HBD 1, PSA 75.44, QED 0.28
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12
InChIKey: OOTYIPXZQVEHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 457.53, ALogP 3.16, HBA 7, HBD 1, PSA 92.74, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12
InChIKey: PDHFVQWVURJQTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 471.56, ALogP 3.55, HBA 7, HBD 1, PSA 92.74, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12
InChIKey: IJJVMTLWQBMFNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.58, ALogP 4.12, HBA 7, HBD 1, PSA 88.33, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12
InChIKey: ZLGZCZCALIKICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 488.61, ALogP 4.51, HBA 7, HBD 1, PSA 88.33, QED 0.37
Compound (SMILES): N#CC1=CCc2ccccc2C=C1
InChIKey: ANCMIMQSRFCTAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 167.21, ALogP 2.71, HBA 1, HBD 0, PSA 23.79, QED 0.58
Compound (SMILES): N#CC1=Cc2ccccc2CC=C1
InChIKey: VAXWCLRHQZAPID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 167.21, ALogP 2.71, HBA 1, HBD 0, PSA 23.79, QED 0.58
Compound (SMILES): N#Cc1ccc(=O)c2ccccc2c1
InChIKey: XPGMCEAOWJBCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1cccc2ccccc2c1=O
InChIKey: WLMVKYKMLUCLMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1cc2ccccc2ccc1=O
InChIKey: JVTWNTCEMYTNKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1ccc2ccccc2c(=O)c1
InChIKey: YGJXVLRPJJAXQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: BZDKIGSEQXJOOB-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 535, ALogP 5.28, HBA 7, HBD 2, PSA 115.57, QED 0.33
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: BTEJVDICTLPRLK-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.57, ALogP 5.23, HBA 6, HBD 2, PSA 102.68, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(F)cc1
InChIKey: LZOKORVTSZMSAL-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.57, ALogP 4.7, HBA 6, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: DJDJKAVIQKSVPS-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Antagonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inhibition of SR142948a-induced calcium release by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.5, ALogP 4.21, HBA 6, HBD 2, PSA 102.68, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: FNMJXTBTWXLVJG-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Partial agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.47, ALogP 4.2, HBA 5, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FCXFBAVJAPHCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PPGPPDAKFCUXOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.55, ALogP 5.77, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 617.59, ALogP 5.29, HBA 7, HBD 5, PSA 154.21, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: WYTDPUYUSRWWCD-GGWOSOGESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 transcriptional activity in human LNCaP cells after 6 hrs by luciferase reporter gene assay relative to tert-butylhydroquinone
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.37, ALogP 3.65, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: FBNPNEIMXKOBBP-GGWOSOGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 362.33, ALogP 3.69, HBA 5, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)/C=C/c1ccc(N2CCCC2)cc1
InChIKey: MPIPFAPMXOMPJC-KAVGSWPWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 49330 nM (pChEMBL 4.309999942779541)
Descriptors: MW 372.51, ALogP 5.18, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RDTKKRJPHQHVRG-BLVCXSLXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 37750 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.55, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)Cc2ccccc21
InChIKey: XJKDJUQOHYKBES-GHRIWEEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 4.11, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CCc2ccccc21
InChIKey: GGSXQHJWBQDVDD-OBGWFSINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 33450 nM (pChEMBL 4.480000019073486)
Descriptors: MW 303.41, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)C1CCc2ccccc2C1=O
InChIKey: VOHSVUDQDVZBAO-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 4.31, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: KJJMEHVNOCXOAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K-beta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.49, ALogP 4.08, HBA 7, HBD 0, PSA 81.43, QED 0.44