lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O
InChIKey: HNVPEHXFOXZAJN-WBENQZMPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.278 nM (pChEMBL 9.5600004196167)
Descriptors: MW 3948.45
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
InChIKey: GSHJIIAYCVNFDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in supersomes assessed as perazine N-demethylation after 15 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: PMQUGSPFUBGJCZ-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 expressed in HEK293T/17 cells using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(F)c(/C=C/[N+](=O)[O-])c1
InChIKey: APVHXMAEFGLELH-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C92S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.28, ALogP 2.79, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CC[C@](O)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NIKFOKKZAYXJKS-PNOGGZOTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 669.59, ALogP 5.34, HBA 5, HBD 2, PSA 111.98, QED 0.33
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human microsomes using diclofenac as substrate incubated with enzyme and NADPH prior to substrate addition by LC-MS/MS analysis
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KATPAPFGRPJUHJ-MXKWNSRKSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 433.94, ALogP 2.14, HBA 8, HBD 4, PSA 116.32, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome using midazolam as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: OLJXUPJOUSFYSX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as reduction in AKT phosphorylation by cell based assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIKey: FHBDNRMYKOVBPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 549.51
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ncccn3)n2)c(F)c1
InChIKey: IAJVLFQKWJCAML-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus expression system using Nepsilon-Trifluoroacetyl L-lysine substrate by fluorescent microplate reader assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 333.26, ALogP 0.58, HBA 8, HBD 2, PSA 118.71, QED 0.53
Compound (SMILES): COc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SSPYHBZSDDTSFN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST-tagged human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.13, ALogP 4.61, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HJPRVOFIFGNSCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARbeta (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIKey: ZVQRMIXAIICOKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human microsomes using diclofenac as substrate incubated with enzyme and NADPH prior to substrate addition by LC-MS/MS analysis
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.85, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.78
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CC[C@@H]3CCCC[C@H]32)cc1
InChIKey: UOEQVYQBYSGXBR-GHTZIAJQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic HDAC substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O
InChIKey: HNVPEHXFOXZAJN-WBENQZMPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.326 nM (pChEMBL 9.489999771118164)
Descriptors: MW 3948.45
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
InChIKey: GSHJIIAYCVNFDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in supersomes assessed as bufuralol 1'-hydroxylation after 15 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: PMQUGSPFUBGJCZ-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 expressed in HEK293T/17 cells using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(F)c(/C=C/[N+](=O)[O-])c1
InChIKey: APVHXMAEFGLELH-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase C38S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 297.28, ALogP 2.79, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat Nav1.7 expressed in HEK293T cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from recombinant human 5HT1A receptor stably expressed in CHO cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-labeled Bak peptide binding to Bcl-2 (unknown origin) after 0.5 hrs by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KATPAPFGRPJUHJ-MXKWNSRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.94, ALogP 2.14, HBA 8, HBD 4, PSA 116.32, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using dextromethorphan as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIKey: FHBDNRMYKOVBPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 549.51
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ncccn3)n2)c(F)c1
InChIKey: IAJVLFQKWJCAML-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human N-terminal FLAG-tagged HDAC10 (1 to 613 residues) expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 9078 nM (pChEMBL 5.039999961853027)
Descriptors: MW 333.26, ALogP 0.58, HBA 8, HBD 2, PSA 118.71, QED 0.53
Compound (SMILES): COc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SSPYHBZSDDTSFN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of N-terminal GST-tagged human IGF1R cytoplasmic domain (959 to 1367 residues) expressed in baculovirus expression system using IRS1 as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.13, ALogP 4.61, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HJPRVOFIFGNSCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CC[C@@H]3CCCC[C@H]32)cc1
InChIKey: UOEQVYQBYSGXBR-GHTZIAJQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic HDAC substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
InChIKey: GSHJIIAYCVNFDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in supersomes assessed as testosterone 6beta-hydroxylation after 15 mins by HPLC analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in HEK293 cells cotransfected with nano-luciferase incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 6673 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(F)c(/C=C/[N+](=O)[O-])c1
InChIKey: APVHXMAEFGLELH-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 297.28, ALogP 2.79, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from recombinant human 5HT1B receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-labeled Bak peptide binding to Bcl-2 (unknown origin) after 0.5 hrs by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KATPAPFGRPJUHJ-MXKWNSRKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 433.94, ALogP 2.14, HBA 8, HBD 4, PSA 116.32, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate preincubated with compound for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIKey: FHBDNRMYKOVBPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.51
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ncccn3)n2)c(F)c1
InChIKey: IAJVLFQKWJCAML-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human N-terminal His-tagged HDAC11 expressed in baculovirus expression system using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 333.26, ALogP 0.58, HBA 8, HBD 2, PSA 118.71, QED 0.53
Compound (SMILES): COc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SSPYHBZSDDTSFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal GST-tagged full length human BTK (2 to 659 residues) expressed in Baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.13, ALogP 4.61, HBA 9, HBD 2, PSA 120, QED 0.33
Compound (SMILES): Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HJPRVOFIFGNSCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 CD2 (unknown origin) expressed in HEK293 cells cotransfected with nano-luciferase incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of Nav1.7 in C57BL/6 mouse DRG neurons assessed as reduction in native TTX-S current amplitude by manual patch clamp electrophysiology assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from recombinant human 5HT1D receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KATPAPFGRPJUHJ-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.94, ALogP 2.14, HBA 8, HBD 4, PSA 116.32, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by PatchXpress electrophysiology analysis
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HJPRVOFIFGNSCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 9.9 nM (pChEMBL 8)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from recombinant human 5HT1E receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Fluorescence Polarization Anisotropy Competition Assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2)that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207 A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC-BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC-Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HJPRVOFIFGNSCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5HT2A receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in CHO cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from recombinant human 5HT2B receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from recombinant human 5HT3 receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from recombinant human 5HT4 receptor stably expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from recombinant human 5HT5A receptor stably expressed in Flp-In CHO cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in CHO cells assessed as reduction in peak inward current by manual whole cell patch clamp electrophysiology assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7A receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: DBESSYOOZDFQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 463.02, ALogP 3.16, HBA 5, HBD 2, PSA 123.4, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP in plasma membrane vesicles after 10 mins in presence of [3H]-taurocholate by topcount based transport assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56