lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FUCBSFYEWUNIOP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.45, ALogP 2.89, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
Compound (SMILES): Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: AVPVBJWFJVXXIM-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.44, ALogP 4.89, HBA 6, HBD 2, PSA 110.52, QED 0.42
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(=O)O)cc1
InChIKey: JVMSOORAPUAHHJ-JRZJBTRGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.49, ALogP 2.04, HBA 6, HBD 2, PSA 113.76, QED 0.73
Compound (SMILES): Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YCYMAXCEGBEEOT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.4, ALogP 3.78, HBA 6, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OSQNFWWDIQJEHF-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.4, ALogP 3.02, HBA 7, HBD 2, PSA 113.76, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(Cc3cc4ccccc4[nH]3)cc2c1
InChIKey: OBQMSVPFIAYPQJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.34, ALogP 4.25, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): Clc1cc(N2CCCNCC2)cnc1Br
InChIKey: WPYTXBRSQCLTAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1ncc(N2CCCNCC2)cc1Br
InChIKey: CKEZLGKKMUHEMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Oc1cc(N2CCCNCC2)cnc1I
InChIKey: HMSUQCBFNZLLMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.15, ALogP 1.19, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): c1ncc(N2CCCNCC2)cc1C1CC1
InChIKey: FKQKJHZJNYTNGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WYHTUAPAMDIATI-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.32, ALogP 3.19, HBA 6, HBD 2, PSA 110.52, QED 0.54
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2
InChIKey: AHZHHMWUUGETMN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 465.51, ALogP 2.8, HBA 9, HBD 3, PSA 119.76, QED 0.44
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): COc1cnnc(O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LJSGBTCYWBYFTK-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.29, ALogP 3.59, HBA 6, HBD 3, PSA 121.64, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2
InChIKey: QFUAOXPDMSSGEO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.55, ALogP 2.78, HBA 9, HBD 3, PSA 127.96, QED 0.37
Compound (SMILES): Brc1ccc(N2CCNCC2)cn1
InChIKey: OVRZSDRDBJDKBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(=O)O)cc1
InChIKey: MIPYVVKAPSKISE-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.42, ALogP 0.09, HBA 7, HBD 3, PSA 133.99, QED 0.57
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(=O)O)cc1
InChIKey: OGQYVSYKUNIBGC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.48, ALogP 1.75, HBA 6, HBD 2, PSA 113.76, QED 0.68
Compound (SMILES): Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1
InChIKey: MNSHWMCGPFNHKK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.52, ALogP 2.89, HBA 8, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1
InChIKey: JWBIVRADHWRRRA-YXKWSERDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.95, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): O=c1c2c(ccc3nc(C4=NCCN4)sc32)ncn1Cc1ccccc1
InChIKey: KGAUGVWFFBMHKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 2.4, HBA 7, HBD 1, PSA 72.17, QED 0.61
Compound (SMILES): CC(C)CN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: YTVSVJLLVFUJPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.3, HBA 5, HBD 0, PSA 52.28, QED 0.84
Compound (SMILES): CC(C)CCN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: IMZKMFFBDUTOMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.39, ALogP 3.69, HBA 5, HBD 0, PSA 52.28, QED 0.86
Compound (SMILES): N#Cc1nc2ccc3c(c2s1)CN(Cc1ccccc1)C=N3
InChIKey: XGHINWXMPYGSHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.38, ALogP 3.84, HBA 5, HBD 0, PSA 52.28, QED 0.72
Compound (SMILES): CCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: QAXCSHFZLZISLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.38, HBA 7, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): CC(C)n1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: XHJPQLQRWGQYKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 1.94, HBA 7, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: BPRBCTZEWQCYNJ-SZFUDVHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.01, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: OBEHBYVZGXFFMR-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 519.04, ALogP 4.02, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: KIKHYLCLMBUGBG-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.04, ALogP 4.01, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1
InChIKey: REFFKKGLZVSMFQ-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ICNDKJBTIDMYNN-QTJFZDIUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.98, ALogP 3.24, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1
InChIKey: QJVCGYBQNGBULL-UQDCGMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 531.05, ALogP 4.16, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1
InChIKey: JWBIVRADHWRRRA-YXKWSERDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.95, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: BPRBCTZEWQCYNJ-SZFUDVHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.01, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: OBEHBYVZGXFFMR-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 519.04, ALogP 4.02, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: KIKHYLCLMBUGBG-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.04, ALogP 4.01, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1
InChIKey: REFFKKGLZVSMFQ-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ICNDKJBTIDMYNN-QTJFZDIUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.98, ALogP 3.24, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1
InChIKey: QJVCGYBQNGBULL-UQDCGMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 531.05, ALogP 4.16, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1
InChIKey: JWBIVRADHWRRRA-YXKWSERDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.95, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: BPRBCTZEWQCYNJ-SZFUDVHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.01, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: OBEHBYVZGXFFMR-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 519.04, ALogP 4.02, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: KIKHYLCLMBUGBG-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.04, ALogP 4.01, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1
InChIKey: REFFKKGLZVSMFQ-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ICNDKJBTIDMYNN-QTJFZDIUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.98, ALogP 3.24, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1
InChIKey: QJVCGYBQNGBULL-UQDCGMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 531.05, ALogP 4.16, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1
InChIKey: JWBIVRADHWRRRA-YXKWSERDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.95, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: BPRBCTZEWQCYNJ-SZFUDVHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.01, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: OBEHBYVZGXFFMR-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 519.04, ALogP 4.02, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: KIKHYLCLMBUGBG-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.04, ALogP 4.01, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CC1
InChIKey: REFFKKGLZVSMFQ-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ICNDKJBTIDMYNN-QTJFZDIUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.98, ALogP 3.24, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=S1(=O)N[C@H]2CC[C@@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2CN1C1CCC1
InChIKey: QJVCGYBQNGBULL-UQDCGMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 531.05, ALogP 4.16, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1
InChIKey: JWBIVRADHWRRRA-YXKWSERDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.95, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): O=C(CN1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O)Nc1ccccc1
InChIKey: FAUSTANOHBODCD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.56, ALogP 4.45, HBA 4, HBD 1, PSA 93.27, QED 0.54
Compound (SMILES): CN(c1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1)c1nn[nH]n1
InChIKey: FBOPUWVLYGBEMF-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 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 587.69, ALogP 4.72, HBA 8, HBD 2, PSA 147.73, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: KZUCBEYDRUCBCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: DDOZMWFAUFLURA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 603.49, ALogP 6.07, HBA 6, HBD 1, PSA 94.47, QED 0.23
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(F)F)n1
InChIKey: PRDVIBNMPLEMHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.98, ALogP 4.83, HBA 7, HBD 0, PSA 91.03, QED 0.3
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CCC(C)(C)O)n1
InChIKey: NSOWFIRCXBENCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.08, ALogP 4.72, HBA 8, HBD 1, PSA 111.26, QED 0.3
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(CC(F)F)n1
InChIKey: JEJMFKYPHZDFNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.98, ALogP 5.32, HBA 6, HBD 1, PSA 85.99, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2
InChIKey: IPGHATJIKSKXQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GYKIUADIZSYZGZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMJRRLDASPLDEE-APOSLCTFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human SAHH
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 283.26, ALogP -1.18, HBA 8, HBD 4, PSA 130.31, QED 0.51
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZLJQBJBJBIATTP-APOSLCTFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human SAHH
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 280.29, ALogP -1.73, HBA 9, HBD 5, PSA 156.33, QED 0.43
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncsn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QEALVBRJCBVLMA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.71, ALogP 5.15, HBA 9, HBD 0, PSA 74.41, QED 0.28
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccncc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: AYYSGMZEWUNOSV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.7, ALogP 5.69, HBA 7, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4noc(C(C)(C)C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: OVRPSSWJEBYDJJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 575.75, ALogP 5.98, HBA 9, HBD 0, PSA 87.55, QED 0.23
Compound (SMILES): Cc1ccc2[nH]c3ccncc3c2c1
InChIKey: FWFZLMCEYFKUTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)N3CCCC3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: TYMMXZFVKMSUTR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity to mouse CCK2 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.63, ALogP 2.11, HBA 5, HBD 2, PSA 122.37, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: ODMAYKFSTPTMKE-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 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 594.73, ALogP 6.01, HBA 6, HBD 2, PSA 127.33, QED 0.27
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: ZTAOSFCZIBRXKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 342.4, ALogP 4.42, HBA 4, HBD 1, PSA 78.67, QED 0.74
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(C)(=O)=O)cc1
InChIKey: UUEXKEYTCGLHCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.42, ALogP 4.64, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1
InChIKey: GKVXJRRPJPKFDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.98, ALogP 4.59, HBA 6, HBD 1, PSA 85.99, QED 0.39
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)N(C)C)n(C)n1
InChIKey: AGNSVTMIORSRHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.96, ALogP 4.4, HBA 6, HBD 0, PSA 77.2, QED 0.39
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(CC)n1
InChIKey: KZUMPIXAAHNBCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.94, ALogP 4.28, HBA 6, HBD 1, PSA 99.98, QED 0.41
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: DBQZASGDXHKXJF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: JMEQSJIJVWFGMT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: ZSBHXKLQJNQJOJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 534.66, ALogP 3.71, HBA 8, HBD 2, PSA 110.17, QED 0.32
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cnn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: NHQJUQCJZBZVER-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4csc(C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: SFTBDBTVPUYAQX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 548.75, ALogP 6.06, HBA 8, HBD 0, PSA 61.52, QED 0.24
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccccn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QRYCCXDCLNDSPJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 528.7, ALogP 5.69, HBA 7, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: HCQKPNWGBSJSPN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 533.74, ALogP 6.36, HBA 7, HBD 0, PSA 48.63, QED 0.24
Compound (SMILES): Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: SSZGWFMOPBCXLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 291.31, ALogP 3.12, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: PLXFRDQUOPPVHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(N)cc1
InChIKey: QCTGONDFZARDIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.33, ALogP 4.85, HBA 5, HBD 1, PSA 74.32, QED 0.35
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ncc[nH]1
InChIKey: PFUVPVAVWLKTQT-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 447.54, ALogP 1.87, HBA 5, HBD 4, PSA 124.34, QED 0.46
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)n(C)n1
InChIKey: JDXWPKWIWHWDGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 462.94, ALogP 4.06, HBA 6, HBD 1, PSA 85.99, QED 0.44
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-VVWMKKEXSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)[nH]n1
InChIKey: KKSHCPQXUMSBPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.91, ALogP 4.05, HBA 5, HBD 2, PSA 96.85, QED 0.43
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(C)n1
InChIKey: ATYWJBLFZOSGRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 448.91, ALogP 3.8, HBA 6, HBD 1, PSA 99.98, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIKey: AXIVEKSLVVRMNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.43, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1
InChIKey: ACSGDPPWRUXBPD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 475.37, ALogP 3.82, HBA 5, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIKey: TWOKPTYSAQWXIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ncccc4c3)cc1)CC2
InChIKey: CQDVKUSRUIHSQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: SGQWLVLTMUGAHO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncon4)c4ccccc43)CC2)C(C)C)c1
InChIKey: NFZLTQKGRIIVDV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 519.65, ALogP 4.68, HBA 9, HBD 0, PSA 87.55, QED 0.3
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: UWNSOTJULHQSPQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 519.65, ALogP 3.81, HBA 9, HBD 1, PSA 103.09, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cscn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: AEKVLGLTXHMUPW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 534.73, ALogP 5.76, HBA 8, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: DCDJQVPDQHYOFS-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 562.67, ALogP 5.46, HBA 5, HBD 2, PSA 127.33, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccccc1
InChIKey: DJXZJUCLYUCBCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 368.44, ALogP 4.81, HBA 4, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIKey: BJGJJTLRJRJKFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.33, ALogP 4.96, HBA 5, HBD 1, PSA 85.6, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIKey: XDGGUKJAPTZLOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.35, ALogP 5.05, HBA 6, HBD 0, PSA 74.6, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(-c2ccccc2)c[nH]1
InChIKey: LKMAEHUMCHTBER-XCZPVHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.443 nM (pChEMBL 9.350000381469727)
Descriptors: MW 523.64, ALogP 3.54, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): COC(=O)c1cccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)c1
InChIKey: ZBOUSOMNRVCTQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.35, ALogP 5.05, HBA 6, HBD 0, PSA 74.6, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1
InChIKey: DDWRUPXWANOFLU-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.199 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.64, ALogP 3.36, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): CCNC(=O)n1cc(Cn2c(C(=O)CC)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: SITHVWUDPUFZQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.94, ALogP 4.74, HBA 6, HBD 1, PSA 85.99, QED 0.42
Compound (SMILES): OCCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OVDJDGHFBGJJHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.54, ALogP 3.54, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: CEVWULHGGQMGPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.52, ALogP 3.15, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2ncsc2c1)N1CCCCC1
InChIKey: ZGAGLSGORDVHHW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 480.41, ALogP 4.49, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3)cc1)CC2
InChIKey: MDBYETDBYDWXIF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 417.51, ALogP 3.95, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn(C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: SAWIZGOJYKFKJJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 532.69, ALogP 4.43, HBA 9, HBD 0, PSA 79.34, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: OPEFHOQGDRRMFK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncnn4C)c4ccccc43)CC2)C(C)C)c1
InChIKey: WFUHWZTWUBWDFA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 532.69, ALogP 4.43, HBA 9, HBD 0, PSA 79.34, QED 0.3
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QMBXCQBKMMLGAG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-SANMLTNESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): COCCn1c(=O)n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-MHZLTWQESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38