lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1
InChIKey: IJFSPPDUYKSCHF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 332.81, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1
InChIKey: DKSNKYHWPDOTNL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 346.84, ALogP 4.53, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: FFCHXVZAEOJLBQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.78, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2c1
InChIKey: GNVAANUCTNCRME-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 332.81, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2c1
InChIKey: UDQDHJYOGJOAPW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.84, ALogP 4.53, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2ccc(Br)cc2s1
InChIKey: SGNCEIJNSIRPAW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.26, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AWDNHSXDWVCJCP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 332.81, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2ccc(F)cc2s1
InChIKey: VYWBPDVFCVAPFK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.36, ALogP 3.63, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: GSEJFQATWFVODO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.39, ALogP 3.79, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: LNDJSDMEFMMOSK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.36, ALogP 4.5, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccccc3OC)sc2c1
InChIKey: HFBLBLSJZDGKCC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.39, ALogP 3.49, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: TUTXIUBWFWGDOA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.36, ALogP 4.38, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3ccccc3OC)sc2c1
InChIKey: JYMVDAKIEDYJBE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.42, ALogP 3.88, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): COc1cccc(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1
InChIKey: BSYSLYHIEAROBS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.36, ALogP 4.5, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1cccc(CC(=O)Nc2nc3ccc(OC)cc3s2)c1
InChIKey: JODUYCWFAROOEK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 328.39, ALogP 3.49, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3cccc(OC)c3)sc2c1
InChIKey: CTIKYEPDLNEZRY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 3.88, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: CBWVOWROPNQRTF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 404.33, ALogP 5.52, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc1
InChIKey: HNMDQVLCDNBURA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.36, ALogP 4.5, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: JZTYQGUKAKEWPC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.39, ALogP 3.49, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3ccc(OC)cc3)sc2c1
InChIKey: UBKJNTJMDVKXSQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.42, ALogP 3.88, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: WYPGOAOLLLOOOT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 336.34, ALogP 4.5, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: DQDNGISSIMQYGZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 405.23, ALogP 5.8, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1
InChIKey: FZLFSFFUYNVMOP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.26, ALogP 4.79, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1
InChIKey: QAQGONWDFVDNAN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.28, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: NZVRMRHSMPFKCU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.23, ALogP 5.68, HBA 4, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1
InChIKey: NEMPCVBHYJQMCB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.39, ALogP 4.51, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1cc(CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc(OC)c1OC
InChIKey: XFMGNNWDEWESGX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.42, ALogP 4.4, HBA 7, HBD 1, PSA 78.91, QED 0.58
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)sc2c1
InChIKey: WLZFXMFGEYCWGU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.45, ALogP 3.51, HBA 7, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)sc2c1
InChIKey: LDVWMPDGWTZZKQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 402.47, ALogP 3.9, HBA 7, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): COc1cc(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc(OC)c1OC
InChIKey: WASKXAYAHHDTQA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.42, ALogP 4.52, HBA 6, HBD 1, PSA 69.68, QED 0.63
Compound (SMILES): O=C(CC1CCCCC1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZTWGGZANLIOGGW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.39, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC(C)(C)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: WSNPUEYSQIDNRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 316.35, ALogP 4.69, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCCCCCCCCCC(=O)C1=C(O)COC1=O
InChIKey: BJOHTZSKIZOSFS-UHFFFAOYSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Binding affinity to AgrC in Staphylococcus aureus assessed as disruption of membrane dipole potential by di-8-ANEPPS fluorescence assay
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 282.38, ALogP 3.85, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC(=O)C1=C(O)COC1=O
InChIKey: XOOMFMBOILELLH-UHFFFAOYSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Binding affinity to AgrC in Staphylococcus aureus assessed as disruption of membrane dipole potential by di-8-ANEPPS fluorescence assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.43, ALogP 4.63, HBA 4, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)COC1=O
InChIKey: YAFHRNIDSKZYCI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 338.49, ALogP 5.41, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): CCCCCCCCCCC/C(O)=C1/C(=O)N[C@@H](CCO)C1=O
InChIKey: CNVVGUWHRFHJCD-DQHOPXMZSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Binding affinity to AgrC in Staphylococcus aureus assessed as disruption of membrane dipole potential by di-8-ANEPPS fluorescence assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 325.45, ALogP 3.17, HBA 4, HBD 3, PSA 86.63, QED 0.22
Compound (SMILES): CCCCCCCCCCCCC/C(O)=C1/C(=O)N[C@@H](CCO)C1=O
InChIKey: SRIXHRBPQYTEAO-QCPHZMBFSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Binding affinity to AgrC in Staphylococcus aureus assessed as disruption of membrane dipole potential by di-8-ANEPPS fluorescence assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.5, ALogP 3.95, HBA 4, HBD 3, PSA 86.63, QED 0.19
Compound (SMILES): CC1=CC(C)(C)N=C2C[C@@]3(C)CC(=O)C(C(C)C)=CC3=C12
InChIKey: ZLLJDNGQDGFFLK-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 283.42, ALogP 4.43, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): CC1=CC(C)(C)N=C2C[C@@]3(C)CC(=O)C(C(C)C)=C3C=C12
InChIKey: ZNCHZFFUPFZQEP-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 283.42, ALogP 4.43, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): CC1=CC(C)(C)N=C2C[C@]3(C(C)C)CC(=O)C(C(C)C)=C3C=C12
InChIKey: ODJKLTMZWLSOQR-OAQYLSRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 16850 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.47, ALogP 5.06, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): CC1=CC(C)(C)N=C2C[C@]3(C)C(=O)C(C)(C)N=C3C(C)=C12
InChIKey: PFYZRZOUDJVNSM-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.4, ALogP 3.69, HBA 3, HBD 0, PSA 41.79, QED 0.67
Compound (SMILES): COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O
InChIKey: LJTSIMVOOOLKOL-FNRDIUJOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of recombinant rat FTase alpha/beta expressed in Escherichia coli using NBD-FPP/GST-tagged H-Ras as substrate incubated for 2 hrs by SDS-PAGE method
Measurement: IC50 = 2986 nM (pChEMBL 5.53000020980835)
Descriptors: MW 390.56, ALogP 5.5, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): NS(=O)(=O)Oc1ccc(Cc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: WCHSSCCMVWIXSK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells assessed as conversion of [3H]E1S to [3H]E1 and [3H]E2 after 5 hrs by liquid scintillation counting
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.4, ALogP 0.44, HBA 6, HBD 2, PSA 138.78, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(Sc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: HRUVZHPJVFCBHT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells assessed as conversion of [3H]E1S to [3H]E1 and [3H]E2 after 5 hrs by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.44, ALogP 1, HBA 7, HBD 2, PSA 138.78, QED 0.77
Compound (SMILES): CC[Si](CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: JNUABJRDTVGXLW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase reporter gene assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 272.42
Compound (SMILES): CCC[Si](CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: WIRHVWGXFGRIGT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase reporter gene assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.53
Compound (SMILES): CC[Si](CC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
InChIKey: LFCPMYIRBMPYMG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells assessed as conversion of [3H]E1S to [3H]E1 and [3H]E2 after 5 hrs by liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.63
Compound (SMILES): COCCN(CCOC)c1nc(C)nc(Nc2c(C)cc(C)cc2C)c1SC
InChIKey: FJFIUUZGIIIUIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr0sauvagine from human CRF1 receptor expressed in HEK293 cell membrane after 120 mins by gamma scintillation counting analysis
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.58, ALogP 4.27, HBA 7, HBD 1, PSA 59.51, QED 0.59
Compound (SMILES): CCCN(CCC)c1nc(C)nc(Nc2c(C)cc(C)cc2C)c1SCC
InChIKey: NRNJVVYITUYGEA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr0sauvagine from human CRF1 receptor expressed in HEK293 cell membrane after 120 mins by gamma scintillation counting analysis
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.61, ALogP 6.19, HBA 5, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CCSc1c(Nc2c(C)cc(C)cc2C)nc(C)nc1N(CCOC)CCOC
InChIKey: UQIORQPTSKEMDM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr0sauvagine from human CRF1 receptor expressed in HEK293 cell membrane after 120 mins by gamma scintillation counting analysis
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.61, ALogP 4.67, HBA 7, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)c1SCC
InChIKey: YBMSMYKJMQQYGZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr0sauvagine from human CRF1 receptor expressed in HEK293 cell membrane after 120 mins by gamma scintillation counting analysis
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.62, ALogP 6.19, HBA 5, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): CSc1ccccc1N1CCN(CCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: BFQMDTNRARCWRW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.58, ALogP 2.18, HBA 5, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: JNGQBCKDKFACAP-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.61, ALogP 2.57, HBA 5, HBD 1, PSA 69.88, QED 0.49
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: WBDQJXZGYHWOSO-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.63, ALogP 2.96, HBA 5, HBD 1, PSA 69.88, QED 0.45
Compound (SMILES): CSc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
InChIKey: ZIHSWMGQYBJKOV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 438.6, ALogP 2.82, HBA 5, HBD 1, PSA 69.88, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: HSNJFKMUGOXRKJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.51, ALogP 1.46, HBA 5, HBD 1, PSA 79.11, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: AEMPUGZDRBBCME-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.54, ALogP 1.85, HBA 5, HBD 1, PSA 79.11, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
InChIKey: KVODLSWOSSPAEZ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 6307 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.53, ALogP 2.11, HBA 5, HBD 1, PSA 79.11, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2ccccc2O)CC1
InChIKey: CEHBZLBCWSUAOO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.49, ALogP 1.16, HBA 5, HBD 2, PSA 90.11, QED 0.7
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: FODMRPDMSZJNCU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 406.96, ALogP 2.5, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2F)CC1
InChIKey: UGMCLPIMTNJDBY-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.5, ALogP 1.98, HBA 4, HBD 1, PSA 69.88, QED 0.69
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JMZHZPZZWCREMV-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.96, ALogP 2.5, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: NXUXIYXIXWDJHU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.5, ALogP 1.98, HBA 4, HBD 1, PSA 69.88, QED 0.69
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: IOKLCJAMAWQQLC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.38, ALogP 2.76, HBA 4, HBD 1, PSA 69.88, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WGYDCBSUZLWHCJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.4, ALogP 3.15, HBA 4, HBD 1, PSA 69.88, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: YBZYAQDLPZJQMJ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 2908 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.5, ALogP 1.6, HBA 6, HBD 1, PSA 95.91, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: NLUVWDLPAKMUIB-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.52, ALogP 1.99, HBA 6, HBD 1, PSA 95.91, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: DXYWAQXCHZOYHC-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.55, ALogP 2.38, HBA 6, HBD 1, PSA 95.91, QED 0.62
Compound (SMILES): CSc1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: BPGGMVGSZXHHJH-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.65, ALogP 3.14, HBA 5, HBD 1, PSA 69.88, QED 0.48
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VXKCYKXMVUMKKQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 480.68, ALogP 3.53, HBA 5, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: IFTMFIBUNJIWBY-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.71, ALogP 3.92, HBA 5, HBD 1, PSA 69.88, QED 0.4
Compound (SMILES): CSc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1
InChIKey: LOTKGAXKIJSRRT-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 500.67, ALogP 3.78, HBA 5, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VTODVLHWDTXRCH-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.58, ALogP 2.43, HBA 5, HBD 1, PSA 79.11, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: GBOZGTVREVAUBQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.61, ALogP 2.82, HBA 5, HBD 1, PSA 79.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)CC1
InChIKey: BFCGJLIUTSLZTF-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 484.6, ALogP 3.07, HBA 5, HBD 1, PSA 79.11, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2O)CC1
InChIKey: ZRQOGVNGLYSFMT-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.58, ALogP 2.51, HBA 5, HBD 2, PSA 90.11, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: OBJFINBBGZWCPL-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 469.03, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HUQMGSARZARNMR-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.03, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OJZYHORCNXRDAF-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455, ALogP 3.07, HBA 4, HBD 1, PSA 69.88, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: OEPBXWDRGRCDCV-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.55, ALogP 2.56, HBA 4, HBD 1, PSA 69.88, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YWROARWYUITGEV-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.57, ALogP 2.95, HBA 4, HBD 1, PSA 69.88, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ZRCLMNFYEJGGIS-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.47, ALogP 4.11, HBA 4, HBD 1, PSA 69.88, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: HATWSYGNJCKYLQ-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 523.46, ALogP 4.37, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: KVOMKSNFGJWLCS-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.57, ALogP 2.56, HBA 6, HBD 1, PSA 95.91, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: PGRHLRBPVWOOBA-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.59, ALogP 2.95, HBA 6, HBD 1, PSA 95.91, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: NVGLOXPJLJCSKU-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by beta-counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.62, ALogP 3.34, HBA 6, HBD 1, PSA 95.91, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OC(C)=O
InChIKey: DDXWWZOKTZJCNK-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.42, ALogP 3.3, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(NOC(C)=O)cc2)cc(OC)c1OC
InChIKey: VCXBALSGAMXWST-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.4, ALogP 3.25, HBA 7, HBD 2, PSA 95.12, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1
InChIKey: SSFWKPVULLKYOH-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.5, ALogP 4.95, HBA 6, HBD 1, PSA 75.25, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIKey: STZDRZCGQOAVHW-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.5, ALogP 4.95, HBA 6, HBD 1, PSA 75.25, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCc2nc(N3CCOCC3)ncc2C1
InChIKey: YTIRHOCQSSCLIR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 400.48, ALogP 1.9, HBA 8, HBD 0, PSA 69.18, QED 0.73
Compound (SMILES): c1cc2c(cc1CN1CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C1)OCCO2
InChIKey: NGNHWKFYUSXBIO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 3.32, HBA 8, HBD 1, PSA 77.97, QED 0.67
Compound (SMILES): Fc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: KHQUUMKKXZTNQA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 40240 nM (pChEMBL 4.389999866485596)
Descriptors: MW 405.48, ALogP 2.29, HBA 7, HBD 0, PSA 61.28, QED 0.66
Compound (SMILES): Clc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: FPRJAXYWHMYEOK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 47880 nM (pChEMBL 4.320000171661377)
Descriptors: MW 421.94, ALogP 2.8, HBA 7, HBD 0, PSA 61.28, QED 0.64
Compound (SMILES): COc1cc(CN2CCc3nc(N4CCOCC4)ncc3C2)cc(OC)c1OC
InChIKey: CTJAFECDKPPUCS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 55120 nM (pChEMBL 4.260000228881836)
Descriptors: MW 400.48, ALogP 1.9, HBA 8, HBD 0, PSA 69.18, QED 0.73
Compound (SMILES): CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: UCYWQZDUHIPJAZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 46130 nM (pChEMBL 4.340000152587891)
Descriptors: MW 430.56, ALogP 2.22, HBA 8, HBD 0, PSA 64.52, QED 0.61
Compound (SMILES): CCCN1CCN(c2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)CC1
InChIKey: OMYBVYKZJIIDLC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 59280 nM (pChEMBL 4.230000019073486)
Descriptors: MW 436.42, ALogP 3.39, HBA 6, HBD 0, PSA 35.5, QED 0.72
Compound (SMILES): COc1ccc(OC)c(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1
InChIKey: BEHFZIWPLCHJQL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 35180 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.54, ALogP 2.17, HBA 9, HBD 0, PSA 79.74, QED 0.56
Compound (SMILES): CC1CCN(c2ncc3c(n2)CCN(Cc2ccc(Br)s2)C3)CC1
InChIKey: MGWAUEJFCRHJJD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 87960 nM (pChEMBL 4.059999942779541)
Descriptors: MW 407.38, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C(=O)N2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1
InChIKey: RUIVLHSVDWMXGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 16440 nM (pChEMBL 4.78000020980835)
Descriptors: MW 461.53, ALogP 1.81, HBA 9, HBD 0, PSA 96.81, QED 0.56
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: DLUPSOPHZUXSPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 27210 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.46, ALogP 1.93, HBA 7, HBD 0, PSA 78.35, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: PQPTVVNFJSVKJN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 24480 nM (pChEMBL 4.610000133514404)
Descriptors: MW 435.92, ALogP 2.45, HBA 7, HBD 0, PSA 78.35, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c(OC)c1
InChIKey: KFUDFRIRWRPGHO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.53, ALogP 1.81, HBA 9, HBD 0, PSA 96.81, QED 0.56
Compound (SMILES): O=C(c1ccc(O)cc1O)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: CMZCTYBLFDTBOP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 433.47, ALogP 1.2, HBA 9, HBD 2, PSA 118.81, QED 0.63
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
InChIKey: JLQQHYZIBBMSQP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.92, ALogP 1.86, HBA 9, HBD 2, PSA 118.81, QED 0.59
Compound (SMILES): Nc1ncc2c(n1)CCN(C(=O)c1cc(Cl)c(O)cc1O)C2
InChIKey: ASYLZOYWJADVRP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.74, ALogP 1.32, HBA 6, HBD 3, PSA 112.57, QED 0.73
Compound (SMILES): Cc1ncc2c(n1)CCN(C(=O)c1cc(Cl)c(O)cc1O)C2
InChIKey: OIYQOJBOWPOPMU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 319.75, ALogP 2.05, HBA 5, HBD 2, PSA 86.55, QED 0.84
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: RTQIUNNFOWTICU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 431.54, ALogP 4.65, HBA 5, HBD 3, PSA 103.7, QED 0.37