lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1
InChIKey: VNEIHMUMEPSZBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 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)c1csc2ccccc12
InChIKey: CUNIDKSASOTBGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.61, ALogP 4.51, HBA 7, HBD 1, PSA 88.33, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIKey: NAPXWHRSAVXKIB-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293T cell membranes by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.6, ALogP 6.54, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): N#CC1=CCc2ccccc2C=C1
InChIKey: ANCMIMQSRFCTAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C(=O)O)C3CCCCC3)nn2-c2ccnc3cc(Cl)ccc23)c1
InChIKey: YAYKNLYVGGFSNU-MHZLTWQESA-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.03, ALogP 5.52, HBA 7, HBD 2, PSA 115.57, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C3CCCCC3)nn2-c2ccnc3cc(Cl)ccc23)c(OC)c1
InChIKey: HFQAFXRLXRULMH-MHZLTWQESA-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 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.03, ALogP 5.52, HBA 7, HBD 2, PSA 115.57, QED 0.3
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: RKURKWRITPPKHJ-SANMLTNESA-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 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519, ALogP 5.51, HBA 6, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1
InChIKey: XJSGFYNGKBZELF-VWLOTQADSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 524.96, ALogP 5.78, HBA 5, HBD 2, PSA 97.11, QED 0.33
Compound (SMILES): CCc1c(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn(-c2ccnc3cc(Cl)ccc23)c1-c1c(OC)cccc1OC
InChIKey: WZQNVNSPKOSEAU-MHZLTWQESA-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 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 577.08, ALogP 6.08, HBA 7, HBD 2, PSA 115.57, QED 0.25
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: JAGBNGLKOGHGPP-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 549.03, ALogP 5.67, HBA 7, HBD 2, PSA 115.57, QED 0.29
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 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 = 151 nM (pChEMBL 6.820000171661377)
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)CCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ICJRPUREGDBESW-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 520.97, ALogP 4.89, HBA 7, HBD 2, PSA 115.57, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: RNPSMLNYFCSENY-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 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 504.97, ALogP 5.27, HBA 6, HBD 2, PSA 106.34, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIKey: CROGQCMVECQNQB-NDEPHWFRSA-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 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 513.59, ALogP 5.47, HBA 6, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIKey: BNTSABWXBHHPBZ-MHZLTWQESA-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 = 2687 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.57, ALogP 5.46, HBA 5, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: BTEJVDICTLPRLK-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.57, ALogP 5.23, HBA 6, HBD 2, PSA 102.68, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: UKFLNHDJXNJYAM-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 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.54, ALogP 5.22, HBA 5, HBD 2, PSA 93.45, QED 0.4
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: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
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)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: WXWDASPOKBCBCE-DEOSSOPVSA-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 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 481.52, ALogP 4.46, HBA 6, HBD 2, PSA 102.68, QED 0.49
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: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
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: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.47, ALogP 4.2, HBA 5, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BGCOQXGBVMYZEV-GXDXVLOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 906.99, ALogP -5.96, HBA 14, HBD 9, PSA 357.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KCUQNQKAHVPTTC-GMFJGGCZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 996.09, ALogP -4.74, HBA 14, HBD 11, PSA 381.62, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YJLIXDTVRPQDMS-ICEGKENNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 892.96, ALogP -6.35, HBA 14, HBD 9, PSA 357.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FFXSWOBMPGDZHE-QTYCNKEBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 976.1, ALogP -5.69, HBA 14, HBD 11, PSA 398.71, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FWJXEZTZENMNGC-FEALMXDESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 921.02, ALogP -5.57, HBA 14, HBD 9, PSA 357.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QIHRHVFACRDSQA-DKLBMNJYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 896.95, ALogP -7.47, HBA 15, HBD 11, PSA 386.06, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RHLYMXLJVJZFIB-CGMHKJSHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 938.01, ALogP -7.2, HBA 15, HBD 11, PSA 408.92, QED 0.04
Compound (SMILES): CCNc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZDNVMKRJWOGKCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.43, ALogP 4.74, HBA 5, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1
InChIKey: ZFVFROXJZKNYAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.47, ALogP 6.05, HBA 5, HBD 3, PSA 96.01, QED 0.31