lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: JWOBDIHWYPNGGO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 561.73, ALogP 5.92, HBA 6, HBD 2, PSA 103.34, QED 0.33
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1Cl
InChIKey: OVDOJZCEUBVOSV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 6247 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Cc1cc(-n2cnc3cc(O)cc(O)c3c2=O)ccc1O
InChIKey: PEHWCJWHWHLLMB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 34626 nM (pChEMBL 4.460000038146973)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CNCCN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: KSSPEYAJLNXWHK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 560.74, ALogP 5.12, HBA 6, HBD 2, PSA 97.35, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cn1
InChIKey: WCOPDEMQCNTGAW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 97982 nM (pChEMBL 4.010000228881836)
Descriptors: MW 271.23, ALogP 0.9, HBA 7, HBD 3, PSA 108.47, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IIMYRTZDWODUAY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.5, ALogP 2.89, HBA 7, HBD 3, PSA 123.99, QED 0.58
Compound (SMILES): CCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: XPIOXZHGLYQLNZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 19437 nM (pChEMBL 4.710000038146973)
Descriptors: MW 298.3, ALogP 2.06, HBA 6, HBD 3, PSA 95.58, QED 0.67
Compound (SMILES): CCCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: WNOZSZJZMSQWHO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 5365 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.32, ALogP 2.46, HBA 6, HBD 3, PSA 95.58, QED 0.69
Compound (SMILES): CCCCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: NTRGIKZRUCVMNQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 326.35, ALogP 2.85, HBA 6, HBD 3, PSA 95.58, QED 0.68
Compound (SMILES): CC1=C(c2cccnc2)CCc2ccccc21
InChIKey: WBEMJRFRGOAAJI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCC1=C(c2cccnc2)CCc2ccccc21
InChIKey: ZKPVULIWDZEZIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 235.33, ALogP 4.35, HBA 1, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CC1Cc2ccccc2C=C1c1cccnc1
InChIKey: ARDWAGDGUKXSPH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 221.3, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1CC(c2cccnc2)=Cc2ccccc21
InChIKey: HIOBIABFPPEMPT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCc1ccc2ncc(C(=O)OCCC(C)C)c(O)c2c1
InChIKey: YQYRRRVQWIMSFP-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 287.36, ALogP 3.71, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CN(CCCN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: QRNZXNUHQIYSQV-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.43, ALogP 3.81, HBA 2, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(C)(=O)=O)c(F)c2)cc1
InChIKey: YFGOCVGEMQNGLD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.48, ALogP 3.16, HBA 7, HBD 3, PSA 123.99, QED 0.55
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)cc2)c(COCc2ccccc2)n1
InChIKey: FFLKDRNRIQMTCA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 579.55, ALogP 5.21, HBA 8, HBD 3, PSA 133.22, QED 0.23
Compound (SMILES): CC(C)c1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: IGZAACQYVCFMSJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 70399 nM (pChEMBL 4.150000095367432)
Descriptors: MW 312.32, ALogP 2.63, HBA 6, HBD 3, PSA 95.58, QED 0.68
Compound (SMILES): C=Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: VHNLCUIJIAOHJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.28, ALogP 2.44, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CCC1CC(c2cccnc2)=Cc2ccccc21
InChIKey: FTBOKBNMIAPUAJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 235.33, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CC(C)(CN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: ZPUWHZPEHISDSA-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.42, ALogP 3.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: GNFWJCGIZJCASB-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.42, ALogP 3.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: IJTUQWVQOVDSGY-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): COC(=O)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: MEMWSKYQWFYZFC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 81324 nM (pChEMBL 4.090000152587891)
Descriptors: MW 312.28, ALogP 1.58, HBA 7, HBD 2, PSA 101.65, QED 0.7
Compound (SMILES): O=c1c2c(-c3ccccc3)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: QQAAFMHURYSEED-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 11685 nM (pChEMBL 4.929999828338623)
Descriptors: MW 330.34, ALogP 3.46, HBA 5, HBD 2, PSA 75.35, QED 0.59
Compound (SMILES): O=c1c2c(CO)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: ZPKUQXYUNFFPKO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.27, ALogP 1.29, HBA 6, HBD 3, PSA 95.58, QED 0.66
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: QRKQBWJQWKMSFV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.6, ALogP 4.95, HBA 6, HBD 2, PSA 107, QED 0.31
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YNLJPWBIYDXHDX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): C=C(C)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: HXWYZGZFDYRCBN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 43968 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.31, ALogP 2.83, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NTPIPONALYREJR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.6, ALogP 4.98, HBA 5, HBD 2, PSA 94.11, QED 0.48
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3cnc4ccccc4c3)cc2)c(COCc2ccccc2)n1
InChIKey: MGHLQXSUSIVMRA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.56, ALogP 5.19, HBA 7, HBD 3, PSA 111.97, QED 0.29
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(CCc2ccccc2)n1
InChIKey: GWZJEFHVGSPENX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 429.95, ALogP 5.36, HBA 5, HBD 3, PSA 89.85, QED 0.37
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCNS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIKey: SJTJWXRSXLQPEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 3.08, HBA 7, HBD 2, PSA 110.61, QED 0.4
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NHIZLAOLZXNORC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.65, ALogP 5.51, HBA 5, HBD 2, PSA 94.11, QED 0.52
Compound (SMILES): CCCCNCCCCc1c[nH]cn1
InChIKey: WXQZQMBHXNYUDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC(C)CNCCCCc1c[nH]cn1
InChIKey: WZFHAECSSWEURN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 195.31, ALogP 1.98, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): CC(C)(C)NCCCCc1c[nH]cn1
InChIKey: PYTFAGDLBOIDSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1nc(CCCCNC2CCCC2)c[nH]1
InChIKey: AVZAABIFUPTQRO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 207.32, ALogP 2.26, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-n3ccnc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: JBGGGNZLOWMARA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 540.67, ALogP 5.65, HBA 6, HBD 1, PSA 99.9, QED 0.42
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1
InChIKey: MOFWLTYYTPWVCA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.51, ALogP 4.55, HBA 8, HBD 3, PSA 142.22, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: AMXPCCCIUNIREO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.6, ALogP 4.04, HBA 8, HBD 3, PSA 133.22, QED 0.32
Compound (SMILES): c1nc(CCCCNC2CCCCC2)c[nH]1
InChIKey: MJTKHTWGWXGNME-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 221.35, ALogP 2.65, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: KFLKTGXRCNNVMN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.59, ALogP 4.01, HBA 8, HBD 2, PSA 130.42, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(N3CCOCC3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: OBZIUHFMJQXWSI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 559.71, ALogP 5.3, HBA 6, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccncc1)=C2
InChIKey: QCWIENOGGDTTEN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 2834 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): C1=C(n2ccnc2)CCc2ccccc21
InChIKey: DHUCLDOIXQGVDQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 196.25, ALogP 2.83, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCC(n1ccnc1)=C2
InChIKey: MQEMKMXSOMLZBI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 226.28, ALogP 2.84, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)c(=S)[nH]c2c1
InChIKey: UGRSUMHLLHZWMO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 3843 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.34, ALogP 2.47, HBA 6, HBD 3, PSA 87.48, QED 0.63
Compound (SMILES): O=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1
InChIKey: YAYUCBMGQHHMGJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 11111 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.31, ALogP 2.17, HBA 6, HBD 4, PSA 98.48, QED 0.52
Compound (SMILES): O=c1c2c(O)cc(O)cc2nc(Cl)n1-c1ccc(O)cc1
InChIKey: URULRIWANOWQSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 8776 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: CHNGSGJYDXNOLK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 70277 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.24, ALogP 0.8, HBA 6, HBD 4, PSA 115.55, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)cc2)cc1
InChIKey: RZMJPDSNFIAJRD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.86, ALogP 4.14, HBA 5, HBD 3, PSA 89.85, QED 0.64
Compound (SMILES): Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)cc1
InChIKey: UMIQKPGMIZNJPF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.31, ALogP 2.87, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CO[C@H](C1)O2
InChIKey: MBYLQCWDOYEQRA-PKOBYXMFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIKey: OYCCHVFLJCOTKI-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 4.47, HBA 2, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): Oc1cc(O)c2c(=S)n(-c3ccc(O)c(F)c3)cnc2c1
InChIKey: PXSTXQBNCZBQMC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 304.3, ALogP 3.01, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cc(-n2cnc3cc(O)cc(O)c3c2=S)ccc1O
InChIKey: IOADNIDJRFXIHT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 300.34, ALogP 3.18, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12
InChIKey: GHMWCNIIKUZAOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.34, ALogP 3.47, HBA 5, HBD 2, PSA 58.28, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-KBAYOESNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIKey: DUKNAMNPLJHTBE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.61, ALogP 8.08, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CN(C)CCC(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: PSPCYPPUHQRSMJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 330.86, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIKey: HJMQWRCMSAEVJK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.67, ALogP 8.69, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CO[C@@H](C2)O3)cc1
InChIKey: KOFCNZPCQOBXHD-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: WNSMZMHDKIJOKD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 571.5, ALogP 9.38, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CO[C@H](C1)O2
InChIKey: RAANAGIDXYTUAW-GXTWGEPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CO[C@@H](C1)O2
InChIKey: RAANAGIDXYTUAW-OCCSQVGLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccccc12
InChIKey: DSSKGUYPWYVNBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.27, ALogP 2.26, HBA 3, HBD 2, PSA 75.1, QED 0.56
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(O)CCO
InChIKey: QINGXEUKNRODNT-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 341.54, ALogP 5.23, HBA 3, HBD 2, PSA 60.77, QED 0.16
Compound (SMILES): c1nc(CCCCNC2CCCCCC2)c[nH]1
InChIKey: CGIBXEHRRLWSKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 235.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): O=C(NCc1ccoc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OGFUWLSWHJYFLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)ONCCO
InChIKey: WVNBOVPUAYEKIK-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.54, ALogP 5.06, HBA 4, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NOCCO
InChIKey: SJVQWFQIDWJNKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 4.51, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1)n2C1CCCCC1
InChIKey: SOPBXOVESODUSC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 538.59, ALogP 8.35, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(O)CCO
InChIKey: JNFUVFPPCCCIDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 4.68, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)nc1
InChIKey: XKFWSLXLSOZPJJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 66860 nM (pChEMBL 4.170000076293945)
Descriptors: MW 271.23, ALogP 0.9, HBA 7, HBD 3, PSA 108.47, QED 0.61
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(F)c1
InChIKey: SKWIAJGGJLIDEZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 44175 nM (pChEMBL 4.360000133514404)
Descriptors: MW 288.23, ALogP 1.64, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
InChIKey: VCBNPTWPJQLHQN-ZRVFLOPNSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 464.47, ALogP 1.16, HBA 10, HBD 0, PSA 130.26, QED 0.26
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccc(F)c3)c3cccc(F)c3)cc1)n2C1CCCCC1
InChIKey: RNWUCRWMKUMFMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 538.59, ALogP 8.35, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=c1c2c(O)cc(O)c(I)c2ncn1-c1ccc(O)cc1
InChIKey: CTRQGFMTOJOIDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 396.14, ALogP 2.11, HBA 6, HBD 3, PSA 95.58, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)=O)cc2)cc1
InChIKey: RBQSARCIGLNTFF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.45, ALogP 3.69, HBA 6, HBD 3, PSA 106.92, QED 0.58
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
InChIKey: PIJVFDBKTWXHHD-DZGCQCFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: FDRUOIJOXDAUQN-ZBFHGGJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.38, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIKey: VCOUEHUEFUDZIS-PMACEKPBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.4, ALogP 3.67, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)O)cc2)cc1
InChIKey: KXKYKXBERNRULI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.46, ALogP 3.54, HBA 6, HBD 4, PSA 110.08, QED 0.53
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: SGSKDJMEPQTYQW-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.44, ALogP 4.31, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: ZHBOQUMPNGYASG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.55, ALogP 4.84, HBA 7, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIKey: HVKOXQJDFNUOSJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 446.94, ALogP 4.69, HBA 7, HBD 3, PSA 111.97, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(S)=N/C4CCCCC4)cc3)c2cc1OC
InChIKey: JGKOYZSEGMIFTB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.57, ALogP 6.07, HBA 5, HBD 2, PSA 64.97, QED 0.28
Compound (SMILES): COc1cc2ncnc(Oc3ccc(N/C(S)=N/Cc4ccccc4)cc3)c2cc1OC
InChIKey: COGIYNUARZWUAJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.53, ALogP 5.34, HBA 6, HBD 2, PSA 77.86, QED 0.23
Compound (SMILES): CNc1cccc(NC(=O)C[C@@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NFNSLUVCTGTZGY-DEOSSOPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.66, ALogP 5.46, HBA 5, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): N#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: AQYMUQIJCIMKFH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.5, ALogP 4.48, HBA 7, HBD 2, PSA 120.07, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)ONCCO
InChIKey: YWOFLKSNPAREBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 4.51, HBA 4, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3ccc(N/C(S)=N/CC4CCCCC4)cc3)c2cc1OC
InChIKey: RBNNHHFJDATPRT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.58, ALogP 5.72, HBA 6, HBD 2, PSA 77.86, QED 0.27
Compound (SMILES): Nc1nc(N)c(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1
InChIKey: ZYAZVTWKLXIJIM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.51, ALogP 4.55, HBA 8, HBD 3, PSA 142.22, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JTIPPBYRDLYHPP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: RWUSOKGVCNRFRC-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.51, ALogP 4.06, HBA 4, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: QXIJKQBZACKAMG-OROMBRFGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 543.61, ALogP 5.31, HBA 4, HBD 1, PSA 62.61, QED 0.48
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCN5CCCCC5)c(C)c34)ccc2[nH]1
InChIKey: JOPYKTLQPXTHOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.52, ALogP 5.01, HBA 6, HBD 1, PSA 67.68, QED 0.41
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C
InChIKey: LXTKNVLLWOLCOV-JSGCOSHPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 262.31, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)cc3)c2cc1OC
InChIKey: KVDZJYLUBBYJIX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.43, ALogP 5.66, HBA 6, HBD 1, PSA 78.91, QED 0.44
Compound (SMILES): CCNCCCCCc1c[nH]cn1
InChIKey: DJKRSNUQFVHUTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCCNCCCCCc1c[nH]cn1
InChIKey: UKCSSOGUCSSDDR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC(C)NCCCCCc1c[nH]cn1
InChIKey: ZXIIHOHNYIUMNQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)OCCC4CCCCC4)cc3)c2cc1OC
InChIKey: NVXYJRPMNZXXML-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.54, ALogP 6.56, HBA 6, HBD 1, PSA 78.91, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)C4CCCCC4)cc3)c2cc1OC
InChIKey: UNMJHOVRTAPNDI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 465.58, ALogP 5.44, HBA 6, HBD 2, PSA 81.71, QED 0.47
Compound (SMILES): CCCCNCCCCCc1c[nH]cn1
InChIKey: MEOKXROUBIRKJZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 209.34, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.61
Compound (SMILES): C(=C\c1cccnc1)\c1ccccc1
InChIKey: RMSGACVDMOLUPL-HJWRWDBZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 181.24, ALogP 3.25, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
InChIKey: JGAGHIIOCADQOV-PZJWPPBQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: FHIRATRLDJRXHH-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.38, ALogP 3.7, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12
InChIKey: IXRAACONZDEXAL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 298.37, ALogP 3.73, HBA 5, HBD 2, PSA 58.28, QED 0.71
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: MMXSDWJOQSEPSM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.94, HBA 3, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): Clc1ccc(CNCCCCc2c[nH]cn2)cc1
InChIKey: QEAGVVCSVDNICD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 263.77, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CN(C)CCCCc1c[nH]cn1
InChIKey: ZJDRDLAAEMFCJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 167.26, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CCN(CC)CCCCc1c[nH]cn1
InChIKey: CSDCGOJSTHVMSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 195.31, ALogP 2.07, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): c1nc(CCCCN2CCCC2)c[nH]1
InChIKey: MFUXHAFVFJVNEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 193.29, ALogP 1.83, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
InChIKey: BRXZUOJFGVQTAB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.55, ALogP 5.1, HBA 6, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): c1nc(CCCCN2CCCCC2)c[nH]1
InChIKey: QPMSLQGYNLIUOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 207.32, ALogP 2.22, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): c1nc(CCCCN2CCCCCC2)c[nH]1
InChIKey: FJWJHKWEIJMGPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 221.35, ALogP 2.61, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1O
InChIKey: IVZIOBTVAJBBAS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.12, ALogP 2.88, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: DVIPRUPOWUEFKW-ZCYQVOJMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 571.09, ALogP 5.87, HBA 7, HBD 2, PSA 96.7, QED 0.28
Compound (SMILES): CC(C)C1=C(Sc2ccc(F)cc2)c2ccccc2C(=O)C1=O
InChIKey: NYBRKCCEVRSDNF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.39, ALogP 4.75, HBA 3, HBD 0, PSA 34.14, QED 0.76