lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)C(=O)O)CC1
InChIKey: ZSHPCUISFPOYNM-IXALHWGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 520.61, ALogP -0.15, HBA 7, HBD 3, PSA 167.18, QED 0.4
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)CC1
InChIKey: CTKFXSVIDQTFTB-LFOVTSADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 609.77, ALogP 2.69, HBA 8, HBD 2, PSA 142.77, QED 0.37
Compound (SMILES): Cc1nc(C(=O)C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)[C@H]2CC[C@H](N)CC2)sc1C(=O)O
InChIKey: DWUQFZTZODUVSJ-LSLDVHGISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 617.75, ALogP 1.54, HBA 9, HBD 3, PSA 180.07, QED 0.35
Compound (SMILES): CCCCOC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: ZAXAEIBEVRYJIB-JUVUMTHASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 576.72, ALogP 1.11, HBA 8, HBD 2, PSA 156.18, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: YZQIICAYGKMHGV-LSLDVHGISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 559.71, ALogP 1.53, HBA 8, HBD 2, PSA 142.77, QED 0.47
Compound (SMILES): COC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: CSWAPTOETZRDAJ-VMFLAXOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 534.64, ALogP -0.06, HBA 8, HBD 2, PSA 156.18, QED 0.35
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)C(=O)NCC(=O)O)CC1
InChIKey: FTIYOMFLKBWGLH-PDMDRRTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 577.66, ALogP -1.04, HBA 8, HBD 4, PSA 196.28, QED 0.25
Compound (SMILES): N[C@H]1CC[C@H](C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nnnn2CC(=O)O)CC1
InChIKey: ZJTIEADFPKGRBD-PDMDRRTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 602.67, ALogP -0.85, HBA 11, HBD 3, PSA 210.78, QED 0.29
Compound (SMILES): Cn1nnnc1C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: DFDTTXLYOCLPSE-VMFLAXOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.67, ALogP -0.4, HBA 10, HBD 2, PSA 173.48, QED 0.41
Compound (SMILES): CCSC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: QMBNGZONHSLFNY-LSLDVHGISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 564.73, ALogP 1.04, HBA 8, HBD 2, PSA 146.95, QED 0.42
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: VTPXOIYVGVSQFZ-JCNLHEQBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 549.51, ALogP 3.4, HBA 9, HBD 6, PSA 188.51, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QZQGXMDLWJNGQH-JCNLHEQBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.52, ALogP 4.37, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): C=CCC1c2ccc(F)cc2CCC1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: VYJLFWQNAXRRCH-WBZLKKPZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.64, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CC1)c1ccccc1F
InChIKey: TUAGFGMAXPBNAW-DWPPAMOISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 537.7, ALogP 4.94, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccccc3F)CC1)C2Cc1cccnc1
InChIKey: MLYRHNXZZOQUCZ-VZMJXAAZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 551.73, ALogP 5.24, HBA 5, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(C)(C)C)cc1)C2
InChIKey: IGNVGOLMZFBAMQ-NRZGAFLLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.55, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: UVTIKAPUYIWFDZ-NGRWLJPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.49, ALogP 4.44, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Br)cc1)C2
InChIKey: UYDBIVZVAQJVFB-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.32, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1F)C2
InChIKey: FLMFVONYZLSMMT-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Cl)c1)C2
InChIKey: FMPUWHUXNOPVQS-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c3ccccc3F)CC1)C2Cc1cccnc1
InChIKey: NQWFHTOYNNSADF-FOTVVULGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.71, ALogP 4.77, HBA 5, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(O)cc1)C2
InChIKey: TVHYKAAFLUFNOM-QHGOKARQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 323.44, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2
InChIKey: KFYINOIVXGBXKZ-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1
InChIKey: WUTQPANFUKXCKM-RTKVRCJASA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 582.81, ALogP 6.86, HBA 4, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1cccnc1
InChIKey: YWFBIWIPVKDFLH-WWPVAKCFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 583.8, ALogP 6.26, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): O=C(NC1CCc2cc(F)ccc2C1Cc1cccnc1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: WRWHDTLTHYARJW-PIBIWPFHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.69, ALogP 4.76, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c3ccccc3)CC1)C2Cc1cccnc1
InChIKey: DTFCPRGYIANTQC-ZVPVNGCFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.72, ALogP 4.63, HBA 5, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): Cc1ccccc1C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: ZYPPUARTBAUFPJ-PFBLSGGESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Br)c1)C2
InChIKey: MQTSMELUXUVGJV-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.33, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: AFWLTZMAQCSANY-APKKXVTOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 337.46, ALogP 4.43, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UHZGETFOMOYETC-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Br)cc1)C2
InChIKey: SEWXBXLWXQAVHN-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 386.33, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(F)cc1)C2
InChIKey: UZEZLUPDWQLMSD-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)c1ccccc1F
InChIKey: CMGJXHPGPMBSBU-DWPPAMOISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.69, ALogP 5.38, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)c1ccccc1
InChIKey: QVZPBSHMFRXZBI-IMONQPJHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.7, ALogP 5.24, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)C2
InChIKey: JVRPSAXWRWKONX-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.42, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1
InChIKey: PPFYUSNKVHPQHA-ZBYYUNFXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 335.49, ALogP 5.03, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C=CCC1c2ccc(O)cc2CCC1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: PAQODBFVSXXTHF-VNJSAXHHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.66, ALogP 4.74, HBA 4, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): C=CCC1c2ccc(F)cc2CCC1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: ZIYDLWAHMHYRTG-VNJSAXHHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.65, ALogP 5.17, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: XDGMWESKBRLBKW-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc([N+](=O)[O-])c1)C2
InChIKey: VNKSUONYUGXCCC-QHGOKARQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.43, ALogP 4.33, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): Cc1cccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(F)cc2)c1
InChIKey: SGOBSDZEJZRANP-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.45, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccccc3)CC1)C2Cc1cccnc1
InChIKey: OMXFBWUCMLOHPQ-HPELYDOMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.74, ALogP 5.11, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: IEGSLXIOIORDKJ-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.32, ALogP 5.86, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Br)cc1)c1ccc(Br)cc1)C2
InChIKey: DKACZBNFBGLXDH-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.23, ALogP 5.94, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CCc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UMUSLRLIVUOUJJ-MIEMORFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.49, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: ZLENGVWEOQMCOO-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.43, ALogP 4.33, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C#N)cc1)C2
InChIKey: KTKDQJBJFJGYTJ-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 332.45, ALogP 4.29, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(C(F)(F)F)c1)C2
InChIKey: WZMSAZDHYHGFTN-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(Cl)c1)C2
InChIKey: ISSICWWQXUMDRL-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 359.87, ALogP 5.21, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1cccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)c1
InChIKey: QUZUHAATFXSDLK-PZDACTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(NC1CCc2cc(F)ccc2C1Cc1cccnc1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2F)CC1
InChIKey: YSNXGFNZCPGGMB-KBFVXFJFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.68, ALogP 4.9, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(Br)c1)C2
InChIKey: MTATUXXQZDSZDW-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.32, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1cccc(F)c1)C2
InChIKey: MIJCRUAXIVIMFX-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(F)c1)C2
InChIKey: MENSMDAKMYEQCK-LUQWZTMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(F)c(F)c1)C2
InChIKey: JBEBJQXFPAMUCH-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate putamen tissue.
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIKey: REWRBJXOTYIRQA-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1Cl)C2
InChIKey: TWLKFPACEDMNGQ-TWYXQDJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CCC[C@@H](C1)N2Cc1ccc(F)cc1
InChIKey: PSOJUYFGYMSZHW-NNZMDNLPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 431.94, ALogP 4.39, HBA 4, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIKey: PWSUMDGDQAYHSM-ZHPFXUNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.49, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Fc1ccc(C(OCC[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: JXFLIAVNWJMGBH-MTQFEKCKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.62, ALogP 7.34, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): c1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: PKJWJLDWXHVYHH-MYVSIACLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.64, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCNC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: IPMUIEOKKFRJCK-XRMCVISESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.49, ALogP 4.91, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: UJEVDHRYUSUDHU-FJPGZJACSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [125]RTI-55
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)c1cccnc1
InChIKey: NHPHHPFRHSBYCP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.44, ALogP 4.12, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1(OC(=O)Cc2cccnc2)C2CC3CC(C2)CC1C3
InChIKey: DBGZAEICQRQMAF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.39, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBOJXELDXYNVMR-YNVWKDRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.54, ALogP 6.31, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCn2ccc3ccccc32)c2ccc(F)cc2)cc1
InChIKey: LAWUACNPLAHCQV-KUMHGWDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 472.58, ALogP 6.72, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: SHGBXYCHZGQKIJ-WLNZHLEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen
Measurement: Ki = 29.66 nM (pChEMBL 7.53000020980835)
Descriptors: MW 476.61, ALogP 6.67, HBA 3, HBD 1, PSA 38.49, QED 0.28
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I
InChIKey: KSYXCGBEMVAEDX-GPOLMCQNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 614.48, ALogP 8.25, HBA 3, HBD 0, PSA 61.23, QED 0.11
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1
InChIKey: TVUOOUQDGYWZPB-WLNZHLEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.65, ALogP 7.43, HBA 4, HBD 0, PSA 24.83, QED 0.22
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I
InChIKey: JOXZYSCOYUCGGH-UQWUFBTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 628.5, ALogP 8.64, HBA 3, HBD 0, PSA 61.23, QED 0.07
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccc(N=C=S)cc2)c2ccc(F)cc2)cc1
InChIKey: NDQHYTPBWHOLRM-BKHFGAQXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.67, ALogP 7.82, HBA 4, HBD 0, PSA 24.83, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: OQVGLYZCDKTGJW-WLNZHLEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.59, ALogP 7, HBA 4, HBD 0, PSA 55.61, QED 0.17
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: SWTQPEVJGWLIDH-NOLJZWGESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.44, ALogP 1.99, HBA 5, HBD 2, PSA 92.5, QED 0.59
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)c1
InChIKey: MJHMLQMSLLYYIV-ZOBUZTSGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.55, ALogP 1.26, HBA 6, HBD 2, PSA 116.29, QED 0.76
Compound (SMILES): CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)cc1
InChIKey: CNIPDCCYTNWVBG-ZVZYQTTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.63, ALogP 1.48, HBA 6, HBD 3, PSA 124.84, QED 0.58
Compound (SMILES): CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)CC2)cc1
InChIKey: PEBCJHONXDFPDD-IEZWGBDMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.59, ALogP 1.57, HBA 5, HBD 3, PSA 124.84, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: DRQXWCARABZCPQ-MKBNYLNASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.48, ALogP 2.51, HBA 4, HBD 3, PSA 87.46, QED 0.73
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cncc3ccccc23)CC1
InChIKey: ZYVUFELPRWRHOR-KNBMTAEXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.49, ALogP 2.47, HBA 4, HBD 2, PSA 88.32, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: CAZQEAUAUMFAAO-PRXAMGSTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.47, ALogP 1.89, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YKYFCUZSEAKDFM-QRFRQXIXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.6, ALogP 2.54, HBA 5, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: ZLBZIRLEBXTFAN-MMPTUQATSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.51, ALogP 1.8, HBA 5, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1
InChIKey: OGWARBNUWZYESR-WFXMLNOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.5, ALogP 3.08, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](N)CC1
InChIKey: DINOMQDPAGVPEM-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.38, ALogP 0.36, HBA 4, HBD 2, PSA 72.35, QED 0.73
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQOKNTNHKHWJGC-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.37, ALogP 3.14, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(I)cc2)CC1
InChIKey: IQFUBDUMFIQJND-RCBQFDQVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.38, ALogP 2.44, HBA 4, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: IQZGQZRIRWWXMX-VDGAXYAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.54, ALogP 2.99, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZPXUSKUJOYAZDE-ZWOKBUDYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.54, ALogP 2.99, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ITTGFFWXLHEONY-ZQIUZPCESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.4, ALogP 3.64, HBA 5, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc3ccccc3c2)CC1
InChIKey: ZHBCFUGAJMXZDU-JBACZVJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.57, ALogP 3.49, HBA 5, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2cccc3ccccc23)CC1
InChIKey: KPULQFRFEHKYJN-CUWPLCDZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.57, ALogP 3.49, HBA 5, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(I)cc2)CC1
InChIKey: VVVGZTGKMJOGEW-NOLJZWGESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.4, ALogP 2.83, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: OUTGBEKENIEJSN-MKBNYLNASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.39, ALogP 3.53, HBA 4, HBD 3, PSA 87.46, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ANMYGYZKOMNFMD-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.5, ALogP 3.13, HBA 5, HBD 3, PSA 96.69, QED 0.65
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: ZXFWCMGMSOMZFC-FNHZYXHNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.53, ALogP 2.38, HBA 5, HBD 2, PSA 88.32, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(O)CC3)cc2)cc1
InChIKey: FWZHHLOLYIUTJO-LBXVMSDZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@](C)(C(=O)O)C3CCC(O)CC3)cc2)cc1
InChIKey: RMJFXTVVOBTABN-RWWKDMOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.53, ALogP 3.03, HBA 5, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CN(C)[C@H]1C[C@H](Cc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1
InChIKey: OAEYRCBANJKSPM-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.43, ALogP 2.7, HBA 3, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): c1ccc(Cc2ccc([C@H]3C[C@@H](N4CCCC4)C3)cc2)cc1
InChIKey: UZKNGJDVPHHCPI-OYRHEFFESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 291.44, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc([C@H]2CC[C@H](OCCN3CCCC3)CC2)cc1
InChIKey: DWSBCYWWNVNFJY-IYARVYRRSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 273.42, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): c1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)O3)c2ccccc2)cc1
InChIKey: BNTXDSSATRAQRV-BWTSREIZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.5, HBA 2, HBD 0, PSA 18.46, QED 0.83
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)O3)c2ccc(F)cc2)cc1
InChIKey: IBEURBQLLHBFBQ-BWTSREIZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit binding of [3H]WIN-35428 to dopamine transporter in rat caudate putamen
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.37, ALogP 4.78, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: JWLSDEKBZRSSKA-ZMTCOHEJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to dog renal medullary preparation.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1150.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CCC(O)CC1
InChIKey: HPRUEGPJJIRILR-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.64, ALogP 6.55, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](CN)CC1
InChIKey: FIYUUYNASDJLKW-PTLSCCGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 561.75, ALogP 3.55, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](N)CC1
InChIKey: ZDJAWPTWLQRSCD-DWXCWOAGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.75, ALogP 3.69, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](N)CC1
InChIKey: ZDJAWPTWLQRSCD-FUZIDMDMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.75, ALogP 3.69, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C4(CO4)[C@H](O)C3)CCC[C@]12C
InChIKey: NLUJULKLXDSMDP-HGVPBKHGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.65, ALogP 4.92, HBA 4, HBD 3, PSA 73.22, QED 0.52
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C4(CO4)[C@H](O)C3)CCC[C@]12C
InChIKey: NLUJULKLXDSMDP-CAOOOTDJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.65, ALogP 4.92, HBA 4, HBD 3, PSA 73.22, QED 0.52
Compound (SMILES): C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C4(CO4)[C@H](O)C3)CCC[C@]12C
InChIKey: NLUJULKLXDSMDP-XLMQWDEMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.65, ALogP 4.92, HBA 4, HBD 3, PSA 73.22, QED 0.52
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: DFZPGZLDGQZZBM-SUHUNMMZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.66, ALogP 4.9, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C4(CO4)[C@H](O)C3)CCC[C@]12C
InChIKey: NLUJULKLXDSMDP-WPWLAVRGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.65, ALogP 4.92, HBA 4, HBD 3, PSA 73.22, QED 0.52
Compound (SMILES): C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: DFZPGZLDGQZZBM-QHMKRNNKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.66, ALogP 4.9, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: DFZPGZLDGQZZBM-JATQOIHYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of vitamin D receptor in COS-7 cell transcription assay
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.66, ALogP 4.9, HBA 4, HBD 4, PSA 80.92, QED 0.48