lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(c2ccccc2)CC1
InChIKey: IYISMCWATLCYSN-JUJAXGASSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 418.58, ALogP 3.63, HBA 3, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: BFDOSAOTCHANGM-CNZCJKERSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 432.61, ALogP 3.71, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: MPMJESVDNKXZAS-JUJAXGASSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.6, ALogP 2.57, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1.Cl
InChIKey: TUMKJRQSNBOBEZ-GBNZRNLASA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.4, ALogP 1.79, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)N3CCCCC3)CC1)[C@H](O)C2
InChIKey: YNWCQPMTFLWHCF-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.5, ALogP 1.82, HBA 4, HBD 2, PSA 69.8, QED 0.79
Compound (SMILES): Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)N3CCCCC3)CC1)C2
InChIKey: NYUOWXQOGWQNRS-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.5, ALogP 1.82, HBA 4, HBD 2, PSA 69.8, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: JNANEEQLIBFVQE-MBKPYQKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.56, ALogP 4.12, HBA 5, HBD 1, PSA 69.56, QED 0.57
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H]1C.Cl
InChIKey: HSGRXTMDRODSCQ-AMMQLTGASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 458.55, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): CC(C)[C@@]1(O)[C@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H]1C.Cl
InChIKey: ZKTWAFLOLFTVCQ-AMMQLTGASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.55, ALogP 3.48, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)C1CC1.Cl
InChIKey: BBTJQZVJTKUPJV-CJRRCUKRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 456.54, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)c(F)c1.Cl
InChIKey: LMHPXVBYBHJRRF-ZXIYWMFXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccnc1.Cl.Cl
InChIKey: MNVNTPMPSZMJFE-PHLDKHNVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.59, ALogP 4.18, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: WWCBDWDDPAPGHX-UZEFPFOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): COc1ccc([C@@]2(O)[C@H](C)CN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1.Cl
InChIKey: JQMUIVORJFXTCQ-ABAVEVQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.63, ALogP 4.79, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: RXYVKHYVFMRQSD-PGTWOVJDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: ZQSRNCABSWCYLA-PGTWOVJDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 538.6, ALogP 5.8, HBA 3, HBD 1, PSA 43.78, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(C#N)c1.Cl
InChIKey: NYEOJQWGKFATFR-ABAVEVQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 495.61, ALogP 4.65, HBA 4, HBD 1, PSA 67.57, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cncnc1.Cl.Cl
InChIKey: YBRDWENGZLPIFH-GKSLIBECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.58, ALogP 3.57, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: ORARAYNNVCKREJ-CHLRSDRASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.52, ALogP 3.61, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: RZICJRWKPUHACF-BROIXJFNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.55, ALogP 4, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: HWNJDSFUBQKNDP-YZNHGWKBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.54, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: IUSIXSQZRMUVBB-GZZYYKBXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 478.53, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(F)c(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: PIAQEYGCQDQISC-GZZYYKBXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.53, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: PTNAIWJLMLVIRX-OCSOTJJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.57, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ULQIHOJOBQUOTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: GMDFQGCYAHTQMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.29, ALogP 4.09, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cl.On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: XYOFSESZEPHXRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1-c1nn(O)cc1C1CCNCC1.Cl
InChIKey: FYTLYCXQSPWWDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(-c2nn(O)cc2C2CCNCC2)c1.Cl
InChIKey: NZVDDAMTEWHDCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: RCOCZATWOUOBIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cl.On1cc(C2CCNCC2)c(Cc2ccccc2)n1
InChIKey: DHXHPLCHCVKFIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.34, ALogP 2.18, HBA 4, HBD 2, PSA 50.08, QED 0.83
Compound (SMILES): Cl.On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: HDLWQWLPYGHRLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.5, ALogP 5, HBA 4, HBD 2, PSA 50.08, QED 0.49
Compound (SMILES): Cl.Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCNC3
InChIKey: FBJBOPYFCQOHQL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.36, ALogP 1.18, HBA 5, HBD 3, PSA 82.86, QED 0.73
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc2cc(O)ccc2c1.Cl
InChIKey: RMHWXDJYQRHUMN-GOTMMGSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.62, ALogP 5.31, HBA 4, HBD 3, PSA 72.8, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1.Cl
InChIKey: HBMBXAPDAIMMAF-IXZUKJEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.69, ALogP 4.7, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5C=CC54)C3C2=O)CC1.Cl
InChIKey: KQKJKPGSSUYBQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 447.58, ALogP 2.82, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): Cl.O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: XQINQMZXDOSBBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.53, ALogP 1.6, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl
InChIKey: BLLPCMVLAALVKN-ZKYKCJAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.55, ALogP 3.98, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(NC[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl
InChIKey: XWUPMAAGDFVXIT-AUFHPKEVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.55, ALogP 3.38, HBA 7, HBD 4, PSA 112.58, QED 0.36
Compound (SMILES): Br.COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3
InChIKey: MISZALMBODQYFT-PPPSATIBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1.[Br-].[Br-]
InChIKey: POHVXWMJYSDFEE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.67, ALogP 3.4, HBA 6, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.Cc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-MUCZFFFMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: PYYVEGQHHZMSBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.Fc1ncccc1C1CCC2=C(C1)C(=C1N=NN=N1)N=N2
InChIKey: HIEPRXYAGANDOG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 283.27, ALogP 4.21, HBA 7, HBD 0, PSA 87.05, QED 0.71
Compound (SMILES): Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: JTLJPLTVDHZSRP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): Br.CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DRBOQTGKJBBLDH-NCVVEQQISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-42 by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl
InChIKey: WKYHGYCACLVRGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 635.82, ALogP 6.54, HBA 6, HBD 1, PSA 101.4, QED 0.21
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.CCl
InChIKey: XFAHPBVUQHSODP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 686.31
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl
InChIKey: CTTUAILHZMSRJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 629.8, ALogP 5.53, HBA 7, HBD 0, PSA 115.31, QED 0.24
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.CCl
InChIKey: MWPODWHIOPVFEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 680.29
Compound (SMILES): CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: VYZDSLFBCSLIEA-FVGYRXGTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: BUCOJINYCJKMRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl
InChIKey: TUEJFGFQYKDAPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): Cl.NCC(O)C1CCCCC1
InChIKey: JCUMTBFJFJPCRL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: The compound was measured for the 50% inhibition of phenylethanolamine N-methyl-transferase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.23, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: The compound was measured for the 50% inhibition of phenylethanolamine N-methyl-transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): Cl.N=C(N)c1ccc(OCCCCOc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: ITQMULFDUJURSA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 356.43, ALogP 1.66, HBA 6, HBD 6, PSA 170.24, QED 0.17
Compound (SMILES): Cl.N=C(N)c1ccc(OCCOc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: DFFQQMXYLMEIFP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.38, ALogP 0.88, HBA 6, HBD 6, PSA 170.24, QED 0.19
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCCNc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: VSAGRUONUBFCRB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.46, ALogP 1.72, HBA 6, HBD 8, PSA 175.84, QED 0.15
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCNc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: SEGADVHXQBWUCM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 340.43, ALogP 1.33, HBA 6, HBD 8, PSA 175.84, QED 0.16
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCCCNc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: RTGVTAJGLSKPJS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.45, ALogP 2.77, HBA 8, HBD 6, PSA 210.08, QED 0.1
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCNc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: ZKPGDKLGDPQJSM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 400.4, ALogP 1.99, HBA 8, HBD 6, PSA 210.08, QED 0.11
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: SPQRVPQJJOKCKO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.43, ALogP 2.56, HBA 4, HBD 6, PSA 123.8, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: BYVKVAUHDYEKOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.41, ALogP 2.17, HBA 4, HBD 6, PSA 123.8, QED 0.25
Compound (SMILES): Cl.N=C(N)c1ccc(OCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: LTBCBAALVQRMMN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.35, ALogP 1.71, HBA 4, HBD 4, PSA 118.2, QED 0.35
Compound (SMILES): Cl.N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: VWHKMSSQYIAQIY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.46, ALogP 2.05, HBA 6, HBD 6, PSA 170.24, QED 0.16
Compound (SMILES): Cl.N=C(N)c1ccc(NCCNc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: OAWSVKCGGGDVJE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.41, ALogP 0.94, HBA 6, HBD 8, PSA 175.84, QED 0.16
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCCCCNc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: YZNVYLPVRWJJCD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.52, ALogP 2.5, HBA 6, HBD 8, PSA 175.84, QED 0.13
Compound (SMILES): Cl.O.c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1
InChIKey: MWTDEMIJRXFAMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.53, ALogP 4.18, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.Cl
InChIKey: ZJOKWAWPAPMNIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1.Cl
InChIKey: DGOCVISYYYQFEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 1.55, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RYAWYTKDKQCORF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.61, ALogP 3.91, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)N[C@H]1CSc2ccccc2N(CC(=O)O)C1=O.Cl
InChIKey: OPJHYCSPZXXJMA-SZOUEMSFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.54, ALogP 2.73, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC.Cl
InChIKey: ORUPOBWCXJTTRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1.Cl
InChIKey: GQQHPWHBHFNFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): Cl.Cl.O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: GUAHBLYHKWROPG-TVLOEWINSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.4, ALogP 4.11, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCc4cccnc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: LIKHCEYANLMAEB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.48, ALogP 3.73, HBA 5, HBD 1, PSA 76.36, QED 0.4
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCc4cccnc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: JAIYCQYEVDQHSY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.56, ALogP 4.9, HBA 5, HBD 1, PSA 76.36, QED 0.3
Compound (SMILES): Cc1cc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2cc1C.Cl.Cl
InChIKey: NZOTZQLEJULRGV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 1, PSA 76.36, QED 0.4
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCCc4cccnc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: NMDDGOJBWRAQFF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 4.51, HBA 5, HBD 1, PSA 76.36, QED 0.33
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCc4cccnc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: FFLXXIFICRDKBI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.46, ALogP 3.34, HBA 5, HBD 1, PSA 76.36, QED 0.53
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCn4ccnc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: YSGYESOXUHSQPZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.49, ALogP 3.38, HBA 6, HBD 1, PSA 81.29, QED 0.38
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4ccncc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: OSMGXMMEEGDGPC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.51, ALogP 4.12, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-RJIVBZTHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1.Cl
InChIKey: HVFWMUGSHULTCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 2.61, HBA 5, HBD 1, PSA 76.2, QED 0.66
Compound (SMILES): Cl.N#Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: FHTDSPDHAFALRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.48, ALogP 1.89, HBA 5, HBD 0, PSA 70.89, QED 0.73
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIKey: YRVIXVRFTLVAGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.55, ALogP 2.8, HBA 5, HBD 0, PSA 56.33, QED 0.46
Compound (SMILES): Cl.Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIKey: DSWPXEJHUNDLTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.51, ALogP 1.99, HBA 5, HBD 1, PSA 73.12, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIKey: VMGGRQSBWJSONS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.52, ALogP 1.43, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
InChIKey: XKIJXRUEKZGLKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.6, ALogP 2.55, HBA 5, HBD 1, PSA 76.2, QED 0.46
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
InChIKey: BDRWGVQNMHMALP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.6, ALogP 3.58, HBA 5, HBD 0, PSA 56.33, QED 0.41
Compound (SMILES): Cl.N#Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: ZCEUZCLPVBMUSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 381.48, ALogP 1.89, HBA 5, HBD 0, PSA 70.89, QED 0.56
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIKey: OVRAFHLZHSREQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.61, ALogP 2.38, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIKey: FTDDSBNDMXEQKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.5, ALogP 2.32, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): Cl.N#Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: LVZHMNMISALGDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 381.48, ALogP 0.9, HBA 5, HBD 0, PSA 70.89, QED 0.76
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIKey: GEGIILNWVXFCFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 442.56, ALogP 2.58, HBA 6, HBD 0, PSA 73.4, QED 0.33
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIKey: XZGPSMWMCVKERI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.55, ALogP 2.12, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OQDOOYBLRAIKOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 438.49, ALogP 2.44, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIKey: VITXSQWHLQHSQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 1.56, HBA 5, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIKey: TXDBXJLAGYWRLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.6, ALogP 2.6, HBA 5, HBD 0, PSA 56.33, QED 0.55
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: PPUJTMAEQINVSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.34, ALogP 2.39, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
InChIKey: WSQFEZRRWXKZDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.5, ALogP 2.32, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIKey: XWVCOZITXQHVOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.52, ALogP 1.43, HBA 5, HBD 0, PSA 56.33, QED 0.72
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCN3CC(=O)N4CCCC4C3=O)CC2)c1.Cl
InChIKey: GRBDAMYGDJNOCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 441.58, ALogP 1.63, HBA 5, HBD 1, PSA 76.2, QED 0.7
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
InChIKey: MEALSDPGWUXTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.56, ALogP 2.58, HBA 6, HBD 0, PSA 73.4, QED 0.46
Compound (SMILES): Cl.Nc1cccc(N2CCN(CCCN3C(=O)C4CCCN4C3=O)CC2)c1
InChIKey: NPNOMMWTZDDJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 1.21, HBA 5, HBD 1, PSA 73.12, QED 0.63
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: XPWPYYJPPHZLFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.39, ALogP 3.17, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIKey: GMZVIMHPPIWCRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.55, ALogP 1.77, HBA 5, HBD 1, PSA 76.2, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3CC(=O)N4CCCCC4C3=O)CC2)c1.Cl
InChIKey: OFSAARWQYSPWJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.63, ALogP 2.41, HBA 5, HBD 1, PSA 76.2, QED 0.59
Compound (SMILES): Cl.N#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: JLOHCVVTOZZDFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.53, ALogP 1.68, HBA 5, HBD 0, PSA 70.89, QED 0.67
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1.Cl
InChIKey: QSDSUYMGRVKBAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.6, ALogP 2.6, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)CN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XKGDALZYLHCJRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.49, ALogP 2.44, HBA 4, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1.Cl
InChIKey: QZUGOSMYUHQDPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 1.56, HBA 5, HBD 1, PSA 76.2, QED 0.64