lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIKey: BFVDVXCPMOHDSM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells assessed as glycogen synthase activation measured after 24 hrs under serum starving condition
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.19, ALogP 5.57, HBA 5, HBD 3, PSA 95.83, QED 0.3
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12
InChIKey: LIGIIYFIBGCDCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells assessed as glycogen synthase activation measured after 24 hrs under serum starving condition
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.84, ALogP 3.74, HBA 5, HBD 3, PSA 95.83, QED 0.42
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12
InChIKey: HGSDLYGGJSEMFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells assessed as glycogen synthase activation measured after 24 hrs under serum starving condition
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.26, ALogP 3.85, HBA 6, HBD 3, PSA 108.97, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: ITCJJNJMYCQGTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.53, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.69
Compound (SMILES): O=C1NC(=S)SC1Cc1ccccc1
InChIKey: HEFVAMUJRPNDFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +10 charge state for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 223.32, ALogP 1.75, HBA 3, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SGIUPSNOFYYWMP-UDWIEESQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: GJRUGAROKNDLDX-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: RGNFUPWYQNYCNG-XDHOZWIPSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.4, ALogP 3.17, HBA 4, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: ZLEXMGDSSQQDGN-REZTVBANSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.28, ALogP 1.91, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc2cn[nH]c12
InChIKey: MHIPWILNUUYQRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.5, ALogP 3.46, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)nc(NC2CCCCC2)[nH]1
InChIKey: WLKHCNMIVBLWRL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.35, ALogP 3.18, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)NO
InChIKey: DLMFHCAVVCMQKD-BQYQJAHWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.45, ALogP 1.11, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1
InChIKey: ZGAUTSMGIROLQJ-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): OC(=S)c1ccccc1
InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 138.19, ALogP 1.92, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1cc(C)o/c(=N/O)c1
InChIKey: RGIHLYZDGZKVDV-BQYQJAHWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 139.15, ALogP 1.19, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): O/N=c1/ccc2ccccc2o1
InChIKey: QIRWWZNGZWYHHM-KTKRTIGZSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 161.16, ALogP 1.72, HBA 3, HBD 1, PSA 45.73, QED 0.47
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RBYKIGQSAQBWNL-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist activity at guinea pig bradykinin B2 receptor in longitudinal smooth muscle assessed as inhibition of bradykinin-induced contractile responses
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 749.78, ALogP 5.11, HBA 7, HBD 1, PSA 118.14, QED 0.2
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2F)c1
InChIKey: PMZVISPCVPVOFN-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.46, ALogP 2.05, HBA 5, HBD 3, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
InChIKey: CNZPKQOAIMARQF-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in HEK293T cells preincubated for 30 mins prior A23187-induced activation measured after 6 hrs by Griess assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 370.5, ALogP 1.92, HBA 6, HBD 3, PSA 81.43, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
InChIKey: YLQFJYDIDCSGLP-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 356.47, ALogP 1.61, HBA 6, HBD 4, PSA 92.43, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccco2)c1
InChIKey: JGPWHIBNRITPFL-WMLDXEAASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 330.43, ALogP 1.5, HBA 6, HBD 3, PSA 85.34, QED 0.64
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CZOYTUWENNKTEB-OUUBHVDSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 561.59, ALogP -0.3, HBA 12, HBD 3, PSA 198.65, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CCJBAOGUTFGYCW-YMQHIKHWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 575.62, ALogP -0.62, HBA 12, HBD 3, PSA 198.65, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GZXJSBLSJIPTHM-QMCAAQAGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 589.65, ALogP -0.58, HBA 12, HBD 3, PSA 198.65, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LZSNZHCGBZCKRL-GQUPQBGVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 604.62, ALogP -1.47, HBA 13, HBD 4, PSA 227.75, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CZOYTUWENNKTEB-LCWAXJCOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 561.59, ALogP -0.3, HBA 12, HBD 3, PSA 198.65, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CCJBAOGUTFGYCW-XDWAVFMPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 575.62, ALogP -0.62, HBA 12, HBD 3, PSA 198.65, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GZXJSBLSJIPTHM-CDJZJNNCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 589.65, ALogP -0.58, HBA 12, HBD 3, PSA 198.65, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LZSNZHCGBZCKRL-WVXKDWSHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 604.62, ALogP -1.47, HBA 13, HBD 4, PSA 227.75, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DPKJCZARKQYRBH-HNGBAHPMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 849.84, ALogP -0.76, HBA 20, HBD 3, PSA 296.01, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VTHZQPKHTWURQR-RCQOQWBPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 863.87, ALogP -1.08, HBA 20, HBD 3, PSA 296.01, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HIPPBEHEOAILBH-CCHDLNLLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 877.9, ALogP -1.04, HBA 20, HBD 3, PSA 296.01, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WDFBMSONXFYEHT-RFRSCTKSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 892.87, ALogP -1.94, HBA 21, HBD 4, PSA 325.11, QED 0.07
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DPKJCZARKQYRBH-TZDACTGUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 849.84, ALogP -0.76, HBA 20, HBD 3, PSA 296.01, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VTHZQPKHTWURQR-LZWHNZSHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 863.87, ALogP -1.08, HBA 20, HBD 3, PSA 296.01, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HIPPBEHEOAILBH-DWJUDJHJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 877.9, ALogP -1.04, HBA 20, HBD 3, PSA 296.01, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NNC(=O)c3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WDFBMSONXFYEHT-FJYVYTOGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 892.87, ALogP -1.94, HBA 21, HBD 4, PSA 325.11, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PECXPDOXZCZHML-RMPHRYRLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 393.44, ALogP -2.58, HBA 8, HBD 7, PSA 174.37, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: AXCCCZJZUNRODT-UJPOAAIJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 407.47, ALogP -2.9, HBA 8, HBD 7, PSA 174.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JEATYFJZADYIEM-RKQHYHRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 421.5, ALogP -2.86, HBA 8, HBD 7, PSA 174.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WSACTURKHQODAF-BZNQNGANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.47, ALogP -3.76, HBA 9, HBD 8, PSA 203.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PECXPDOXZCZHML-YBXAARCKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.44, ALogP -2.58, HBA 8, HBD 7, PSA 174.37, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: AXCCCZJZUNRODT-KSSYENDESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.47, ALogP -2.9, HBA 8, HBD 7, PSA 174.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JEATYFJZADYIEM-MBJXGIAVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 421.5, ALogP -2.86, HBA 8, HBD 7, PSA 174.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WSACTURKHQODAF-VFZGUZRASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.47, ALogP -3.76, HBA 9, HBD 8, PSA 203.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QLSJUBOKAWBLMY-YMJSIHPXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.58, ALogP -4.76, HBA 13, HBD 10, PSA 253.52, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: NEJCLTSPAQHOPT-CRINDFDSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 569.61, ALogP -5.08, HBA 13, HBD 10, PSA 253.52, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QCRSWRRWTNXQPE-OIIXUNCGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 583.64, ALogP -5.04, HBA 13, HBD 10, PSA 253.52, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: UWEDBHSAACZEPG-PXNBZHPASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 598.61, ALogP -5.93, HBA 14, HBD 11, PSA 282.62, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QLSJUBOKAWBLMY-MUKCROHVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.58, ALogP -4.76, HBA 13, HBD 10, PSA 253.52, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: NEJCLTSPAQHOPT-BAGUKLQFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.61, ALogP -5.08, HBA 13, HBD 10, PSA 253.52, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QCRSWRRWTNXQPE-YAIANMIZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 583.64, ALogP -5.04, HBA 13, HBD 10, PSA 253.52, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: UWEDBHSAACZEPG-ZZXZVDIQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 598.61, ALogP -5.93, HBA 14, HBD 11, PSA 282.62, QED 0.1
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3)[nH]c2n1
InChIKey: YHWUBFBUCSKQSU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: HVYYWYVBZRALDO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]c2n1
InChIKey: OBTGJXIDKZVSAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.37, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.28
Compound (SMILES): c1ccc(C2COC(C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Oc1ccc2ccc(=S)oc2c1
InChIKey: XUMJTYZMTAEULK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): C=CCOc1ccc2oc(=O)ccc2c1
InChIKey: SKCYGVFSCSKCJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)ccc2c1
InChIKey: QWMIJMAYGIBZKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=S)ccc2c1
InChIKey: OMKXOCMIIFVIAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 292.48
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=O)oc2c1
InChIKey: ZRNFFKTXFYQLAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=S)oc2c1
InChIKey: CUOZXHRKZBILNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 292.48
Compound (SMILES): C=CCOc1cc(=O)oc2ccccc12
InChIKey: LWRKLYVFSHDLMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): C=CCOc1ccc2oc(=S)ccc2c1
InChIKey: BFJPCOLVRFNXSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1ccc2ccc(=S)oc2c1
InChIKey: JKHHDRMDQLMVSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1cc(=S)oc2ccccc12
InChIKey: MEMTWQDEDUVXIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant AKT1 expressed in Sf9 cells using GSK3(14-27) as substrate after 80 mins by scintillation counting
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: ZEQIDWZOBUPIGE-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.95, ALogP 3.39, HBA 4, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)nc2ccncc2c1O
InChIKey: VHBHGRJDLFMVBX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.35, ALogP 5.44, HBA 5, HBD 1, PSA 79.03, QED 0.49
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1
InChIKey: WPYAKNLHOYCWAN-AAXUHFPESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.58, ALogP 4, HBA 5, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C(O)CCc1cccc(N2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: XUWVCPYSUSCWLU-YVRUHCSNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.9, ALogP 4.01, HBA 3, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1
InChIKey: PLTQLAIXNAHXJI-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.48, ALogP 3.27, HBA 3, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: UWSCJMNTBCHLKW-ORMBLBCUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.93, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: FISCKHIBKSXUOC-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.96, ALogP 4.18, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1
InChIKey: TZZLWYONQVXDRN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 494.64, ALogP 4.75, HBA 6, HBD 2, PSA 90.73, QED 0.31
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc(Cl)cc3)c2)n1
InChIKey: FZLGDIHXQOETBY-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 529.08, ALogP 5.4, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc4ccccc4c3)c2)n1
InChIKey: PKTGJPBPSDSGSS-LRDZJWBWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 544.7, ALogP 5.9, HBA 6, HBD 2, PSA 90.73, QED 0.19
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JZHJLBPBQKPTNX-UBHSHLNASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.45, ALogP -0.99, HBA 6, HBD 7, PSA 157.54, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110beta/p85alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCAJNLLYTGJPBY-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.89, ALogP 2.7, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WIOGWLUNCZARAP-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.44, ALogP 2.19, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(NO)[C@@H]1C[S+]([O-])CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FYFJMQCWKQDEQR-FZADBTJQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.45, ALogP 0.94, HBA 5, HBD 2, PSA 109.77, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.45, ALogP 0.6, HBA 6, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LXQUQEBAZBLBEJ-HNNXBMFYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.89, ALogP 1.38, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: OASJNGGOUCKBLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.94, ALogP 5.13, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: ALMASABXCFFRHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.94, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FOEGMCMLXFDQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 4.08, HBA 5, HBD 0, PSA 71.15, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: GQTKYRSGBNQPSZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.92, ALogP 4.31, HBA 6, HBD 2, PSA 100.17, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1
InChIKey: RGTOVMNBRPZHNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 305.36, ALogP 4.09, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: XPBGWWALRCLTNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69