lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC1
InChIKey: TUPMJNGODZMGSP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.89, ALogP 2.99, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: HFKJQZKHUWDHMH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 450.97, ALogP 4.16, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: OXQQFZIKKBATND-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 530.37, ALogP 2.57, HBA 7, HBD 1, PSA 101.49, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc(CSc2nc(O)cc(Cc3ccccc3)n2)c1)NO
InChIKey: BMMFOHWVLAPQSW-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.47, ALogP 3.58, HBA 6, HBD 3, PSA 95.34, QED 0.19
Compound (SMILES): CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1
InChIKey: XOBIGRNRXCAMJQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.38, ALogP 1.67, HBA 4, HBD 1, PSA 53.41, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: WOKLSLIENJMQHZ-XBTKAFEJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 606.56, ALogP -4.92, HBA 17, HBD 8, PSA 286.47, QED 0.12
Compound (SMILES): NC(=O)c1cccc(NCC2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H](N)C2)c1.O=C(O)C(F)(F)F
InChIKey: GIPMTZNVXOYKSF-CFILVAQYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.39, ALogP 3.45, HBA 3, HBD 3, PSA 81.14, QED 0.55
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccccn2)c1
InChIKey: SVQZVYLEABSIDJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 319.4, ALogP 4.45, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(c2ccccc2)CC1
InChIKey: SBGCRTWSJYFPAK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.04, ALogP 5.17, HBA 6, HBD 1, PSA 92.26, QED 0.4
Compound (SMILES): O=C(c1ccc(F)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: FZARFVXOBBPTCG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.43, ALogP 2.04, HBA 6, HBD 1, PSA 101.49, QED 0.7
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cc2ccccc2[nH]1)N1CCCCC1
InChIKey: KOFWDKRBWLVVMO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 3.59, HBA 3, HBD 2, PSA 82.27, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(CSc2nc(O)cc(Cc3ccccc3)n2)cc1)NO
InChIKey: OXKATUPKSIUGOH-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.47, ALogP 3.58, HBA 6, HBD 3, PSA 95.34, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KMZODUVSKUKAQG-UXXRCYHCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 444.42, ALogP -2.75, HBA 12, HBD 5, PSA 207.32, QED 0.29
Compound (SMILES): NC(=O)c1cccc(OCC2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H](N)C2)c1.O=C(O)C(F)(F)F
InChIKey: JLNHCNADJOWFGY-CFILVAQYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.38, ALogP 3.41, HBA 3, HBD 2, PSA 78.34, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCC1
InChIKey: YYYILIJJOPZIKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.92, ALogP 3.38, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): CC1CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CCN1
InChIKey: PZDWRIGTSOVUAF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 451.96, ALogP 2.58, HBA 7, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: DIVMUZMLCIWZTE-WZYWGQKZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.44, ALogP -3.17, HBA 11, HBD 6, PSA 210.12, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: AOTOMMHRVVUYQV-XSDHEKCYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 484.49, ALogP -3.03, HBA 11, HBD 6, PSA 218.99, QED 0.23
Compound (SMILES): O=C(c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: ORCIWNVQDHCJMJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.39, ALogP 4.43, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCSC1
InChIKey: HVOIRBJMOYVVAW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.96, ALogP 3.29, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: MJRSEXZNNRWJPB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 432.89, ALogP 2.56, HBA 6, HBD 1, PSA 101.49, QED 0.68
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: FBMQDXJODLGTQX-WRQOLXDDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.48, ALogP -2.6, HBA 12, HBD 5, PSA 216.19, QED 0.26
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GOLLENRMZOXERK-VZWAGXQNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 583.58, ALogP -0.98, HBA 14, HBD 2, PSA 217.33, QED 0.25
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H](N)C2)c1.O=C(O)C(F)(F)F
InChIKey: GUNMYKGLLKZWEK-CVLQQERVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.38, ALogP 2.97, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): O=C(c1cc(Br)c(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: DHIFLLPNXOMNGD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 560.29, ALogP 4.64, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: DKUHWLNSNGEXFN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.96, ALogP 2.53, HBA 7, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: XLPBDVOLLCXXJA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.34, ALogP 2.67, HBA 6, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)N1CCCCC1)c1cccc2nsnc12
InChIKey: MESYXPFFCGZWQE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.34, ALogP 4.33, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccc(CSc2nc(O)cc(-c3ccccc3)n2)c1)NO
InChIKey: NLXSQFUTGUCCGY-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.44, ALogP 3.66, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KMZODUVSKUKAQG-GZBLMMOJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.42, ALogP -2.75, HBA 12, HBD 5, PSA 207.32, QED 0.29
Compound (SMILES): N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: JKIHWNQARLENJW-GGMFNZDASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.37, ALogP 2.89, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccccc2)c1
InChIKey: SDDBNQDQBZPCGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells
Measurement: EC50 = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 318.42, ALogP 5.06, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1
InChIKey: MOMLERBGPTUXTL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.97, ALogP 4.16, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(N2CCCCC2)CC1
InChIKey: SUAPZMTWVWPAPD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 520.08, ALogP 4.24, HBA 7, HBD 1, PSA 95.5, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(CSc2nc(O)cc(-c3ccccc3)n2)cc1)NO
InChIKey: JRJLZVJTNSSTDP-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.44, ALogP 3.66, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: PYTGWGTZAOZYNV-SXFAUFNYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 597.56, ALogP -1.28, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CUIHYXWFVVADCJ-GAGVYUBLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 457.47, ALogP -2.69, HBA 11, HBD 5, PSA 199.12, QED 0.29
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3nsnc23)c(C(=O)N2CCCCC2)cc1OC
InChIKey: XLMRVDBIZXGNLE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.55, ALogP 3.14, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: UTTRZJFUQNZTLR-AWEZNQCLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 466.93, ALogP 2.83, HBA 7, HBD 2, PSA 129.56, QED 0.59
Compound (SMILES): O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: ZGNZXTPZDMUKIG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 524.34, ALogP 2.51, HBA 6, HBD 1, PSA 101.49, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)cc1Cl
InChIKey: ALQZPUNIYICMLO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.97, ALogP 3.78, HBA 7, HBD 1, PSA 101.49, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: ITBRDITYQFYITL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.92, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): C[C@H]1COCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: GTFGMVIPJXVJOV-ZDUSSCGKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.92, ALogP 2.94, HBA 6, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): CC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: CEVGXFYJZODGGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.47, ALogP 3.49, HBA 6, HBD 3, PSA 95.34, QED 0.21
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(/C=C/c2ccncc2)c1O
InChIKey: JFQSWHAFVANRQE-HWKANZROSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Activity at human TR-alpha-1 transfected in CHO K1 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 561.27, ALogP 7.42, HBA 4, HBD 2, PSA 79.65, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: JUJFWWLHZVXWIN-WERVVEIQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 539.52, ALogP -0.82, HBA 13, HBD 2, PSA 208.1, QED 0.31
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IGHVSONBMNVCSR-JHZZJYKESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.45, ALogP -2.99, HBA 12, HBD 5, PSA 216.19, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GZXSWQRLXLNLQS-VZWAGXQNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 584.56, ALogP -0.55, HBA 15, HBD 1, PSA 214.53, QED 0.27
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cccc(OC)c2)c1
InChIKey: LYYXIMJVXJKHNW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: DMFOOUGJUFPBOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of DP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.22, ALogP 3.33, HBA 5, HBD 1, PSA 81.42, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC[C@H]1CN1CCCC1
InChIKey: UEHMOUFPZFBWQQ-INIZCTEOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 506.05, ALogP 3.85, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: DGXZODRYVWWLTN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.95, ALogP 4.08, HBA 6, HBD 2, PSA 101.05, QED 0.45
Compound (SMILES): CN1CCCc2c([nH]c3ccccc23)Cc2ccccc2CC1
InChIKey: XFZUOWZQZTZZCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human D1 dopamine receptor expressed in HEK293 cells
Measurement: Ki = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1C=C[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: PGDRZNPTPKOVAJ-TXEJJXNPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.96, ALogP 3.93, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): C[C@@H]1COCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: GTFGMVIPJXVJOV-CYBMUJFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.92, ALogP 2.94, HBA 6, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VPRDEFURXBNFEY-JRSUCEMESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 598.54, ALogP -0.85, HBA 16, HBD 1, PSA 231.6, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XJNVWLJKVGJPEJ-GAGVYUBLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.45, ALogP -2.26, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: ZPRPDTCRKGMKCU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.4, ALogP 3.72, HBA 6, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: JMMVFKHCJVTTMG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 472.98, ALogP 4.42, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): C[C@H]1COC[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: DBWWPNLQGRPLIF-KBPBESRZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.94, ALogP 3.33, HBA 6, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: FBBVGKUOXFKGAI-GUIRCDHDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.41, ALogP -2.53, HBA 10, HBD 5, PSA 189.89, QED 0.35
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCc2ccccc2C1
InChIKey: SPVNMJUWPOHRNG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 484.99, ALogP 4.34, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: RATQXYIMHHYOQT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): CN1CCCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: SJSQVUBCTSCTIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 277.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZSRAGHZLNZBNTJ-SBJFKYEJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 472.43, ALogP -2.56, HBA 13, HBD 4, PSA 213.39, QED 0.32
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QQKTVZKAGCCFJB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.5, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(CO)CC1
InChIKey: YELPJGQNALENCX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.97, ALogP 2.99, HBA 7, HBD 2, PSA 112.49, QED 0.6
Compound (SMILES): C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: DBWWPNLQGRPLIF-OKILXGFUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.94, ALogP 3.33, HBA 6, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QQNMLURCXJYAMV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.5, ALogP 3.03, HBA 8, HBD 1, PSA 135.4, QED 0.47
Compound (SMILES): O=C(c1ccc(F)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: IEYHOALTPKMLKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.46, ALogP 2.1, HBA 7, HBD 1, PSA 101.49, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: VUXRRCDVCVRCFC-YSTOQKLRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.51, ALogP -0.39, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1
InChIKey: WEUDQTGTKMKGID-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465, ALogP 4.26, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: SPMKQIKDPCGGCB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.37, ALogP 2.73, HBA 7, HBD 1, PSA 101.49, QED 0.61
Compound (SMILES): C#CCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: KRDXLVUMSYUYOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 238.27, ALogP -0.3, HBA 3, HBD 2, PSA 89.26, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: ANFIQSWBRXIYBF-GNJRFXKQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HXTAAZKGHKTJHI-RXTKKTOHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 899.84, ALogP -1.35, HBA 23, HBD 2, PSA 331.76, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KZMAZABYYSIEOQ-GQAOYTFRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 900.82, ALogP -0.93, HBA 24, HBD 1, PSA 328.96, QED 0.16
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: FVFURMJFTAJXRH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: VJPTYAZXVBTBPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 431.45, ALogP 2.79, HBA 7, HBD 1, PSA 104.8, QED 0.68
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: UDROTHQORZMMBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 438.46, ALogP 3.1, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: AXOYDNAEBFRXFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 437.47, ALogP 3.28, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: WRZLRWJDJPFDGG-KTNSFKJWSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH1 by FRET-based peptide recruitment assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.6, ALogP 8.02, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O)cc1
InChIKey: ZDXBUNGSLQDEGV-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.48, ALogP 1.92, HBA 6, HBD 1, PSA 104.22, QED 0.7
Compound (SMILES): O=C(O)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NDCQPJCNZBQYAO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: VXHRQVMQVYQGQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.54, ALogP 7.72, HBA 3, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(C)CC2)nc1N
InChIKey: XLHDJCUNHIRTDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.8, HBA 7, HBD 2, PSA 93.37, QED 0.8
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: GIFWLUDQYFWBMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 1756 nM (pChEMBL 5.75)
Descriptors: MW 398.47, ALogP 1.9, HBA 7, HBD 3, PSA 122.47, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: CXGFHBJFQBWPBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1
InChIKey: PGRNXALRNBGGDQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 458.87, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIKey: CBWLTWDVCXFXAG-INIZCTEOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 2.22, HBA 6, HBD 0, PSA 93.22, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: HQLDCZOAPRTUGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.93, ALogP 1.79, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): COc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F
InChIKey: KESABOVUGAHUQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.45, ALogP 3.06, HBA 7, HBD 1, PSA 90.24, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VXDALODUEXZZKU-QHCPKHFHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 628.73, ALogP 3.31, HBA 9, HBD 0, PSA 136.59, QED 0.17
Compound (SMILES): COC(=O)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: DYXKUMACGJLDGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 541.53, ALogP 7.52, HBA 5, HBD 0, PSA 65.49, QED 0.16
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: WRHRVUMPLKRBNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.45, ALogP 2.33, HBA 8, HBD 2, PSA 119.67, QED 0.71
Compound (SMILES): COc1cccc(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: NWIPTENCWQPQTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c1
InChIKey: AIDALYBWFLHEJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 1, PSA 71.78, QED 0.7
Compound (SMILES): CN(C)C(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: IQEPRBDBRZZHBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV reverse transcriptase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 1.75, HBA 6, HBD 3, PSA 98.58, QED 0.76
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1
InChIKey: MBFCFVOWKKZRNA-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.38, ALogP 2.82, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: AVHJCISEWCJAIL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human LXR alpha receptor
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 526.56, ALogP 7.75, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIKey: HRWDCIVZBHCWOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.43, ALogP 1.72, HBA 7, HBD 2, PSA 110.44, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1
InChIKey: KWGHMJGFVYVORH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.42, ALogP 3.19, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: MZNNAIHCWWROJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 1, PSA 71.78, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: OOMWRPAWHLYIEI-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 602.45, ALogP 4.25, HBA 5, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): COc1cccc(C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1
InChIKey: WOGHTJWSWWAHPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 2.79, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3c(F)cccc3F)c(N)n2)CC1
InChIKey: SZDPBHAPNGSXHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.43, ALogP 1.4, HBA 7, HBD 2, PSA 118.28, QED 0.71
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCBr)cc1
InChIKey: CXJCEKSGEFHWMX-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 537.43, ALogP 2.99, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): O=C(O)c1cccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BXYZFBZFOPCYGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): CCCC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: YQGOLKAPGJXEGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.48, ALogP 2.5, HBA 7, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCBr)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YZZZZAGTJYSDAA-NRFANRHFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.5, ALogP 4.42, HBA 6, HBD 0, PSA 93.22, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1
InChIKey: OMWMSGVGDWMHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.92, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VIIIAPSCTBJJNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.48, ALogP 1.13, HBA 8, HBD 2, PSA 127.51, QED 0.68
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: YECSPBDBORKKPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MMPZNODECHHWIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
InChIKey: CLVRDSQHWNEIQR-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 476.53, ALogP 2.56, HBA 6, HBD 0, PSA 93.22, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1
InChIKey: JZQTULHGDHUQDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VPHNNRKBCWFFKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1
InChIKey: PPJGRQFHPGWXNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 2.62, HBA 7, HBD 2, PSA 101.24, QED 0.67
Compound (SMILES): O=C(O)c1ccc(COc2ccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)cc2)cc1
InChIKey: PNGPMNXTYUTTTK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: CLKJPEPFYDJWOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 419.51, ALogP 1.52, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: AAOLDQJTTACKSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): CN(Cc1ccc(CC(=O)O)cc1)c1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIKey: TZRCVICHXMBFCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR beta receptor expressed in CHO cells by reporter assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 540.59, ALogP 7.77, HBA 3, HBD 1, PSA 53.43, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
InChIKey: DUOCMHSNSNZKRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIKey: GZGRBXHWGKYVRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 3137 nM (pChEMBL 5.5)
Descriptors: MW 387.42, ALogP 2.46, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(OC(F)F)cc2o1
InChIKey: SWOGBCMCJSXRTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.44, ALogP 3.52, HBA 7, HBD 1, PSA 90.24, QED 0.59