lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: POGCTVQQHWBYLG-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: ZISXRRHFZTYUBC-RDGATRHJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.45, ALogP 5.34, HBA 2, HBD 1, PSA 39.34, QED 0.54
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: QSBYYRVZBKBINO-SXOMAYOGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.58, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3[nH]c(=O)n(-c4ccccc4)c3n2)cc1
InChIKey: HPAJZDBVRCACEQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.33, ALogP 2.55, HBA 6, HBD 3, PSA 112.9, QED 0.52
Compound (SMILES): O=C(Cc1csc2ccccc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: VCQVKJCYOWFNKO-VWNXMTODSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.61, ALogP 5.31, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1
InChIKey: BZVJMVFLTIUWES-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.58, ALogP 5.31, HBA 8, HBD 2, PSA 106.1, QED 0.32
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2cc(F)c(F)cc2F)CC1
InChIKey: FCROUWTVYBCUMB-FVVBACEJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 127.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.12, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): O=C(O/N=C/c1ccc(O)cc1)C1CCCC1
InChIKey: ZCFPLYLBKJXQPY-NTEUORMPSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.27, ALogP 2.46, HBA 4, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=C(O/N=C/c1ccc(O)cc1)C1CC=CCC1
InChIKey: YIQYOTWKLXMFRP-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 245.28, ALogP 2.63, HBA 4, HBD 1, PSA 58.89, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1
InChIKey: FOMNRCWLNQXJGC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.58, ALogP 5.61, HBA 7, HBD 2, PSA 96.87, QED 0.33
Compound (SMILES): CCCCC(=O)O/N=C/c1ccc(O)cc1
InChIKey: AFJXACOKPAOZEC-UKTHLTGXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 221.26, ALogP 2.46, HBA 4, HBD 1, PSA 58.89, QED 0.47
Compound (SMILES): CC(C)CC(=O)O/N=C/c1ccc(O)cc1
InChIKey: BJCRWQIVPYXUIB-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 221.26, ALogP 2.32, HBA 4, HBD 1, PSA 58.89, QED 0.48
Compound (SMILES): CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1
InChIKey: IRHAIEVALGHVLW-NTEUORMPSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.28, ALogP 2.71, HBA 4, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=C(O/N=C/c1ccc(O)cc1)C1CCC1
InChIKey: QXXGWJMQFQQXPJ-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 219.24, ALogP 2.07, HBA 4, HBD 1, PSA 58.89, QED 0.48
Compound (SMILES): Cc1cc(C(=O)NN2CCCCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: NJTGRADPSAWKQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.94, ALogP 4.06, HBA 5, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: ZAWZFFWIYATDFZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.91, ALogP 2.91, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NCc2ccncc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: LYYXVXWWJJMURF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.94, ALogP 4.8, HBA 5, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): Cc1cc(C(N)=O)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: VLMVDLZKUMOTSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.81, ALogP 3.03, HBA 4, HBD 1, PSA 70.14, QED 0.89
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: WZXRZUIDXQFXGL-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.46, ALogP 3.25, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: OYKLNAZLUWSWNL-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 547.67, ALogP 1.53, HBA 8, HBD 1, PSA 108.85, QED 0.48
Compound (SMILES): COC(=O)NC(CCSC)C(=O)Oc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1
InChIKey: SFDSXIZFOOBDMC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.58, ALogP 4.05, HBA 10, HBD 2, PSA 123.69, QED 0.27
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1ccccc1CO3
InChIKey: HRNRRPMOOJUJLK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.27, ALogP 4.11, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: ILZXXCKEBBEGOP-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 566.83, ALogP 6.57, HBA 2, HBD 2, PSA 40.46, QED 0.16
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc2ccccc2c1Cl
InChIKey: JDADMRSCTRKLQN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 417.82, ALogP 5.98, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): CNc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12
InChIKey: PSCSLEQCCZQYKB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.39, ALogP 5.36, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1ccc2ccc(-c3nnc(-c4ccccc4C(F)(F)F)n3C)cc2c1
InChIKey: JLMJCFIWLFXNCR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.37, ALogP 5.63, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: NYOJDMQJBPXCHG-GXTWGEPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C=CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: IQIONMXYTYNILR-WCQYABFASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 250.37, ALogP 1.61, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN(C)C
InChIKey: SFBSHUOIEODSEA-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.44, ALogP 2.44, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2csc3ccccc23)C[C@H]1CN
InChIKey: QIEUXXFCMLEYMI-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1ccc2scc(CC(=O)N3CCC[C@H](c4ccccc4)[C@@H]3CN3CCCC3)c2c1
InChIKey: LTGGFYHDQGKFSS-NOZRDPDXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.63, ALogP 5.62, HBA 3, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CNC
InChIKey: ZUTOYMZNVAREQR-GXTWGEPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 266.41, ALogP 2.09, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1C[C@H](c2ccccc2)CC[C@H]1CN1CCCC1
InChIKey: PRPPBJBEAOJEFE-OFNKIYASSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 453.05, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): O=C(Cc1csc2ccc(Br)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: XBMZLNQUCOTWSL-VWNXMTODSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.5, ALogP 6.08, HBA 3, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21
InChIKey: HBUMHMSTPKZGKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.35, ALogP 2.86, HBA 6, HBD 1, PSA 64.74, QED 0.63
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CC[C@H](c2ccccc2)C[C@@H]1CN1CCCC1
InChIKey: OZRGMSXVRJQDCT-NZQKXSOJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.05, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CC(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21
InChIKey: KKWXRFGAKWDLFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.41, ALogP 3.91, HBA 6, HBD 1, PSA 64.74, QED 0.61
Compound (SMILES): CCn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21
InChIKey: RJLZCSCUKGCDOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.35, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2cc(F)c(F)cc2F)CC1
InChIKey: FCROUWTVYBCUMB-AHPZMPFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 101.1 nM (pChEMBL 7)
Descriptors: MW 578.12, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21
InChIKey: RGPAHQAPASIFKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.43, ALogP 4.08, HBA 6, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-DSPMFFIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 574.21, ALogP 7.3, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-CEUYOYMZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 574.21, ALogP 7.3, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2ccncc2)no1
InChIKey: JINDEXBHSKPJAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 2.07, HBA 7, HBD 1, PSA 87.39, QED 0.62
Compound (SMILES): CC(C)C(=O)O/N=C/c1ccc(O)cc1
InChIKey: RIXITGHITYVJDN-KPKJPENVSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.23, ALogP 1.93, HBA 4, HBD 1, PSA 58.89, QED 0.47
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1
InChIKey: MHDIFNKJRAOXQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.91, ALogP 2.73, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): O=C(O)CN(Cc1ccc(OCCc2nc(-c3ccccc3)oc2CO)cc1)C(=O)Oc1ccc(O)cc1
InChIKey: YIRXLRFQQYZVHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 518.52, ALogP 4.25, HBA 8, HBD 3, PSA 142.56, QED 0.27
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NCc2cccnc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: FLWXUNGUNWWZCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.94, ALogP 4.8, HBA 5, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(O)cc2)cc1
InChIKey: GQHGGKPOZFTGOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 331.32, ALogP 2.49, HBA 5, HBD 2, PSA 96.3, QED 0.84
Compound (SMILES): Cc1cc(C(=O)NCc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: UQQFUUMTYQXRHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.94, ALogP 4.8, HBA 5, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: NMAGBJWNYCHJFX-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 531.68, ALogP 2.56, HBA 7, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: HYJLRKAZCMRYMO-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 560.72, ALogP 1.45, HBA 8, HBD 1, PSA 102.86, QED 0.47
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(ccc3c2oc(=O)c2cccc(O)c23)[nH]1
InChIKey: XVWCOCGJNXDKDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.25, ALogP 3.51, HBA 4, HBD 2, PSA 83.3, QED 0.38
Compound (SMILES): COc1cccc2c(=O)oc3c(ccc4[nH]c(=O)cc(C(F)(F)F)c43)c12
InChIKey: CQEVMEWKXDDUBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.28, ALogP 3.82, HBA 4, HBD 1, PSA 72.3, QED 0.41
Compound (SMILES): COC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: TZIQLHQYLQKNJL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(c2ccccc2)CC1.[I-]
InChIKey: FJJZUKMINKWTNH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.57, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): Cl.Cl.OC(CCCN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZXONLUAUCNXHRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 534.74, ALogP 6.04, HBA 4, HBD 2, PSA 46.94, QED 0.23
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: XENYNIAITLJGFI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 549.78, ALogP 6.18, HBA 3, HBD 2, PSA 43.7, QED 0.21
Compound (SMILES): N#CCn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: VLSSJQHKVDZXCA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): COC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRYOISZWSFNWSN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1ccc2ccccc2c1F
InChIKey: YKNOBASIAKPOGU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 371.34, ALogP 5.46, HBA 3, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): Cn1c(-c2ccc3ccccc3c2)nnc1-c1ccccc1C(F)(F)F
InChIKey: BSZLYEUFMMMIRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.35, ALogP 5.32, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccc(Cl)cc12
InChIKey: QBIPYYXGZDQCLC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 417.82, ALogP 5.98, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12
InChIKey: JHFZCCZCHICRJQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.37, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2nc3ccccc3s2)C[C@H]1CN
InChIKey: OCFADYHICWCDMN-ZBEGNZNMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.43, ALogP 2.38, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc3cc(F)ccc3s2)C[C@H]1CN
InChIKey: JUESHDJIQYYBKK-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.43, ALogP 3.13, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](C2CCCCC2)[C@@H]1CN1CCCC1
InChIKey: UPMTYUYDAFAUKV-VWNXMTODSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.1, ALogP 6.38, HBA 3, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccnc2)C[C@H]1CN
InChIKey: WNRLDTKTSLUNNC-GXTWGEPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 247.34, ALogP 1.17, HBA 3, HBD 1, PSA 59.22, QED 0.85
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc3ccccc3s2)C[C@H]1CN
InChIKey: GSMNVIUCCXHOLS-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCO[C@H]1CCCN(C(=O)Cc2csc3ccc(Cl)cc23)[C@H]1CN1CCCC1
InChIKey: XUPNTLROUUVTNL-SFTDATJTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 435.03, ALogP 4.98, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): C[C@H]1CCCN(C(=O)Cc2csc3ccc(Cl)cc23)[C@H]1CN1CCCC1
InChIKey: RTSBDLLACWIQIP-KXBFYZLASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.98, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2
InChIKey: PNEWIQAEGKQNCE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.88, ALogP 4.18, HBA 8, HBD 2, PSA 80.77, QED 0.63
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3ccc(N4CCOCC4)cc3)n1)OCO2
InChIKey: MYFOTLHQMXVWQX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.88, ALogP 4.18, HBA 8, HBD 2, PSA 80.77, QED 0.63
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PNFDTYPRKXTXAO-NHKHRBQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 592.15, ALogP 7.17, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3ccccc3N3CCOCC3)n1)OCO2
InChIKey: ADQPTFQIHHBGTE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.88, ALogP 4.18, HBA 8, HBD 2, PSA 80.77, QED 0.63
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PNFDTYPRKXTXAO-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 592.15, ALogP 7.17, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C
InChIKey: AWUDQZVZXLEYMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 421.51, ALogP 2.09, HBA 8, HBD 1, PSA 100.28, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)CC2C)c1
InChIKey: AKPOETSCZOWHEI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1
InChIKey: RLGUCCZWVKUSEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.92, ALogP 2.43, HBA 8, HBD 1, PSA 100.28, QED 0.56
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCONC(=N)N)c2=O)c1
InChIKey: GHCPCZIUEYRYJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.49, ALogP -0.2, HBA 7, HBD 5, PSA 168.4, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2c(c1)OCCO2
InChIKey: HOIGWVJGKSSPAR-DGCLKSJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 288.35, ALogP 1.28, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2cccn2cn1
InChIKey: LOUHUQZIYXEXCY-VXGBXAGGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: WWDUOXIAKVMVGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.95, ALogP 5.4, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: IHVHGNZAYFNZSU-XMMPIXPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 544.72, ALogP 2.48, HBA 7, HBD 0, PSA 82.63, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: VOBSDNYNUATIJQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.91, ALogP 5.12, HBA 5, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIKey: ODUGRXFIDSZPEX-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 531.68, ALogP 2.3, HBA 7, HBD 1, PSA 99.62, QED 0.5
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIKey: UVLQHEVXPSMZAK-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 515.68, ALogP 3.33, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): Cl.OC(CCCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XVRVZKJLXTWKSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.54, ALogP 4.52, HBA 3, HBD 1, PSA 26.71, QED 0.65
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-UVUPUKMPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RHCDXSQDZPNQNY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): C[N+]1(C)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: VSOBLNMIFPVGOT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 339.5, ALogP 3.09, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(C)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LRNPKCMRIWOTBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: ZSNHUVQELCJKAP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccc2c(ccn2C)c1
InChIKey: KTHGOZBFIKXIML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: YZPUPTZNEATUKA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1cccc2c1ccn2C
InChIKey: IGNNXZFHMSPANF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 322.8, ALogP 4.29, HBA 4, HBD 0, PSA 35.64, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc2c1ccn2C
InChIKey: NTNLPJLHGXIPQN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 356.35, ALogP 4.66, HBA 4, HBD 0, PSA 35.64, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1cccc2c1ccn2C
InChIKey: NBROXCRYEHIFSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc(Cl)c(Cl)s2)C[C@H]1CN
InChIKey: ZJRXMULNBNPBBB-SDBXPKJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 321.27, ALogP 3.14, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2sc(Cl)c(Cl)c2Cl)C[C@H]1CN
InChIKey: DRYNWXRVJSBMFJ-CPFSXVBKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.72, ALogP 3.79, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccn2)C[C@H]1CN
InChIKey: TYJYIHODVVLAMM-FZMZJTMJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 247.34, ALogP 1.17, HBA 3, HBD 1, PSA 59.22, QED 0.85
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: QHWIORVFWIPRAT-VWNXMTODSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.05, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Br)s2)C[C@H]1CN
InChIKey: ISKVOQJXBREYEF-ZANVPECISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 331.28, ALogP 2.6, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)s2)C[C@H]1CN
InChIKey: LLAFUUNOXYVHHL-ZANVPECISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.83, ALogP 2.49, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: BTUJCHUIIMIJSY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCCCCC1CN1CCCC1
InChIKey: GRDPMJHIKWJITD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.98, ALogP 4.96, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: UPLMGYPCFPKZEU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccc(Cl)cc1
InChIKey: YSQNVEIJFOLJKR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 494, ALogP 5.95, HBA 7, HBD 2, PSA 96.87, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: ORPLKVBNBJSMGV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.85, ALogP 2.99, HBA 8, HBD 3, PSA 128.46, QED 0.58
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1
InChIKey: OWYMHRQLOPVQTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.51, ALogP 2.09, HBA 8, HBD 1, PSA 100.28, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccc2nonc2c1
InChIKey: ALKHGXHSQIBUSM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 501.55, ALogP 4.83, HBA 10, HBD 2, PSA 135.79, QED 0.33
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: JOPLEQJQVLGYIT-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 610.14, ALogP 7.31, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1
InChIKey: VONMPUATEZQRRY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.44, ALogP 1.61, HBA 8, HBD 1, PSA 100.28, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c(C)c1
InChIKey: VRKUEEDEORVPLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.51, ALogP 2.09, HBA 8, HBD 1, PSA 100.28, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1
InChIKey: ZPDYUPGYNGOZNZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.51, ALogP 2.17, HBA 8, HBD 1, PSA 100.28, QED 0.58
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1
InChIKey: CGFMUJGGEUGESY-BXUZGUMPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1
InChIKey: BBHOTKRCKZTVKM-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 287.39, ALogP 2.12, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2sccc2cn1
InChIKey: RSYULNOZIQJAEW-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.39, ALogP 2.12, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc(Cl)cc1
InChIKey: YAQNYNSHRCTPEH-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1
InChIKey: PTGWFYYEAUFEAS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9