lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: VPYJEILNNUZOBL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 604.79, ALogP 6.28, HBA 6, HBD 2, PSA 108.05, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: PHKLGXHLOXCURO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 870.92, ALogP 2.94, HBA 12, HBD 4, PSA 216.1, QED 0.16
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: XATUMTIXUAJCSA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 884.95, ALogP 3.33, HBA 12, HBD 4, PSA 216.1, QED 0.15
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: HTUSESRFPXTJLY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 898.97, ALogP 3.72, HBA 12, HBD 4, PSA 216.1, QED 0.11
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: LYRSIRCJLISGFP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 913, ALogP 4.11, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCCCCCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1
InChIKey: WDDBBBHPBMFFCX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 927.03, ALogP 4.5, HBA 12, HBD 4, PSA 216.1, QED 0.1
Compound (SMILES): O=C(CCCCCONC(=O)Nc1cnc2ccccc2c1)NO
InChIKey: WIIHTSGYTBNRBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 332.36, ALogP 2.35, HBA 5, HBD 4, PSA 112.58, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit V654A mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit V654A mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit V654A mutant using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)c1ccncc1
InChIKey: XNQMQRZNBMKIIL-QGMBQPNBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.17, ALogP 3.16, HBA 4, HBD 1, PSA 63.58, QED 0.69
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=O)c2ccccn2)c1O
InChIKey: ZMECOPHBTSLPQS-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.17, ALogP 2.32, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cnccn1
InChIKey: XIEXXBJDAMXSQU-UBKPWBPPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.13, ALogP 2.55, HBA 4, HBD 1, PSA 67.24, QED 0.7
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1
InChIKey: XVTSRGFWSCGPBB-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 1.68, HBA 5, HBD 2, PSA 88.6, QED 0.65
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1O
InChIKey: IGRPXAZQJGUXPW-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)C1=NNC2CCCCC12
InChIKey: OCNRTFYLYOPTGR-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 365.23, ALogP 2.12, HBA 5, HBD 3, PSA 86.08, QED 0.57
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1n[nH]c2c1CCC2
InChIKey: DXALFAYOYMDQMC-VXLYETTFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 2.52, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2sc3ccccc3c2O)c1
InChIKey: ZVEAJCIFHXSQLC-GIJQJNRQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 3.09, HBA 6, HBD 3, PSA 91.15, QED 0.5
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc(Br)ccc1O
InChIKey: GQMXPWCMZUYMRP-FBCYGCLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.07, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Cc1occc1C(=O)NN/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: BMHRBAYCUDJCDU-SFQUDFHCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 421.84, ALogP 3.7, HBA 5, HBD 2, PSA 91.65, QED 0.38
Compound (SMILES): COCCN1C(=O)/C(=C\NNC(=O)c2cc(Cl)ccc2O)C(=O)NC1=S
InChIKey: NHZOSAMEQCKTAP-YFHOEESVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.83, ALogP 0.05, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): Cc1nnc(NN)c2c1[nH]c1ccccc12
InChIKey: DEKPGHJYVZOHKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 1.71, HBA 4, HBD 3, PSA 79.62, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3c(O)ccc4ccccc34)c2c1C
InChIKey: ZHLIBGVCPIYWGR-LSFURLLWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 348.43, ALogP 4.61, HBA 6, HBD 2, PSA 70.4, QED 0.42
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1cccc2cccnc12
InChIKey: YODBRDORVMQDHR-VXLYETTFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.2, ALogP 4.15, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cc(O)ccc1O
InChIKey: KRYPLSSHPYCPNV-FYJGNVAPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.45, ALogP 3.64, HBA 8, HBD 4, PSA 154.16, QED 0.19
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2Br)c([N+](=O)[O-])c1
InChIKey: XCXBZMQZXKZSPX-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.38, ALogP 5, HBA 7, HBD 2, PSA 122.93, QED 0.25
Compound (SMILES): COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])ccc1O
InChIKey: LZJWACDYXIPMKB-WSDLNYQXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 3.25, HBA 9, HBD 4, PSA 180.46, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3cccnc3)=C2N2CCOCC2)cc1
InChIKey: IFUPFELSZJZFLF-WAONNJHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.6, ALogP 4.8, HBA 6, HBD 0, PSA 53.32, QED 0.43
Compound (SMILES): c1ccc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)cc1
InChIKey: BEIHVSJTPTXQGB-FACDVXMNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.37, ALogP 5.24, HBA 3, HBD 1, PSA 49.11, QED 0.3
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
InChIKey: WQWHNMIYCHFRJK-WUKNDPDISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.74, ALogP 4.82, HBA 3, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): CC(=O)c1ccc(/N=N/c2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.[Br-]
InChIKey: XQJUERHROBAWIT-LOSWNTLOSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.57, ALogP 7.8, HBA 3, HBD 0, PSA 41.79, QED 0.12
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O
InChIKey: YRHUQCFZMPCIDO-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 2.29, HBA 5, HBD 1, PSA 67.48, QED 0.73
Compound (SMILES): O=C1C(O)=Cc2ccccc2/C1=N\Nc1ccc(Cl)cc1
InChIKey: MACZXHASJQIUCK-XDJHFCHBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.73, ALogP 3.64, HBA 4, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): Cc1ccc(N/N=C2\Sc3ccccc3C2=O)cc1
InChIKey: YFMADDFFVFAOSW-ICFOKQHNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.71, HBA 4, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: UKFXNEPDUKJVAV-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP 3.86, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VKBQZSAOIDUDJG-XMHGGMMESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.38, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GKDCYDHTHCBRLI-RCCKNPSSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VVDWLSQEGZBOBU-NBVRZTHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.39, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): COCC/N=c1/scc(-c2cccs2)n1/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: SKPUUEBMTHFTRP-CJAWYPNTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.4, ALogP 4.18, HBA 8, HBD 1, PSA 68.34, QED 0.42
Compound (SMILES): CC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1ccco1
InChIKey: YEOMQAMBEFCHPQ-MNHDPEHJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 4.02, HBA 7, HBD 0, PSA 61.25, QED 0.61
Compound (SMILES): C=CC/N=c1/scc(-c2ccccc2Br)n1/N=C/c1ccccn1
InChIKey: XGYNUNWQRPKZBS-WUHDDMPHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.32, ALogP 4.34, HBA 5, HBD 0, PSA 42.54, QED 0.46
Compound (SMILES): C[C@@H](N)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: MKMPSSKQFJXBCJ-ISPAPPPSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.44, ALogP -0.18, HBA 8, HBD 4, PSA 167.08, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: UPVAPSGKXAAHBG-QAOCGQBZSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 447.43, ALogP -3.89, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1
InChIKey: QIPHQMPGDDKWIL-HWPZZCPQSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 401.45, ALogP 0.39, HBA 8, HBD 4, PSA 161.29, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
InChIKey: UZDQPUDWNCATGN-PSLIRLAXSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.46, ALogP -0.03, HBA 9, HBD 5, PSA 187.31, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: MSFGWBJSNPMREF-PSLIRLAXSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.89, ALogP 1.05, HBA 8, HBD 4, PSA 161.29, QED 0.43
Compound (SMILES): Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)O)c3)cc2n1
InChIKey: CTJLRNBGVURJQO-QGHHPUGFSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.48, ALogP 0.7, HBA 8, HBD 4, PSA 161.29, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)cc3c2)c1
InChIKey: BTVLHQLQEFSMDM-QGHHPUGFSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.91, ALogP 1.65, HBA 7, HBD 4, PSA 148.4, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nccc3c2)c1
InChIKey: HLUCXGFIZZDVDM-DIFFPNOSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 400.46, ALogP 1, HBA 7, HBD 4, PSA 148.4, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3cc(N)ncn3)cc2c1
InChIKey: SKSGONRDNZKNBF-QGHHPUGFSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.45, ALogP 0.39, HBA 8, HBD 4, PSA 161.29, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: KUPGDBTUKULRSA-ISPAPPPSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 377.43, ALogP -0.15, HBA 8, HBD 4, PSA 161.29, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1
InChIKey: URBCTQBKEJDJNF-DIFFPNOSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.47, ALogP 1.29, HBA 7, HBD 4, PSA 151.06, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc34)cc2C1
InChIKey: TWJQKFNJORCUQW-BZNIZROVSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.49, ALogP 0.05, HBA 7, HBD 4, PSA 154.3, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: DWJGNVFDIJMANO-HWPZZCPQSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 389.43, ALogP 0.11, HBA 6, HBD 4, PSA 138.59, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]nc(Cl)c3c2)c1
InChIKey: IBQLCEIQIFGGTH-PSLIRLAXSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.87, ALogP 1.4, HBA 6, HBD 4, PSA 138.17, QED 0.5
Compound (SMILES): O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIKey: CDQUJZKBRAFWNG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by isothermal calorimetry analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.66, ALogP 3.67, HBA 6, HBD 1, PSA 94.09, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccccc2)C1
InChIKey: SKFWOJGSHXWAGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc(OC)cc2)C1
InChIKey: ZFQRTXJDRCWJDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: KGAMFGXXJMPTGX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc3c(c2)OCO3)C1
InChIKey: YWVXIVQBPUFGNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3.68, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1
InChIKey: XGIUIURNWCLFNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 446.59, ALogP 4.63, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIKey: IPWHZFANZVSXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.43, ALogP 5.32, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1
InChIKey: HXBTVSOIPOETFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.62, ALogP 3.87, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CN(C)CC2)cc1OC
InChIKey: DXJFJGXZNTUZPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: FOHZDTKASOAAHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.45, ALogP 5.02, HBA 2, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DSQDJFIPMKAAEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: SGMQGHSYVKSXJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 347.46, ALogP 5.06, HBA 1, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZIYQEALFXCILIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: SLMXNJGLKVCCJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 376.33, ALogP 4.45, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): CCCCCc1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: NFYNNYWTIHEANH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.47, ALogP 5.16, HBA 3, HBD 2, PSA 65.56, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: AADBLBDNKSDEHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: OQHBZCPDRBRRLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ALVQMTIPUHDWOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: CGNMYDMPTFSYLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.46, ALogP 5.66, HBA 3, HBD 2, PSA 65.56, QED 0.46
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: SQFKPPTZMUHVSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: HFOVEBXKPMCLNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: DABLVTLMMGZULL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 19570 nM (pChEMBL 4.710000038146973)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: KMBADDOSUZGLRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ROTOWNTYVRPDBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ACXFNIABNDSHLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: CDZHAJPWVCHDAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 377.49, ALogP 5.32, HBA 2, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NMPUQWLHCXWBAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 389.38, ALogP 5.04, HBA 2, HBD 3, PSA 68.36, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: LWDQBCXSBWLKRA-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.69, ALogP 7.9, HBA 2, HBD 2, PSA 56.33, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: WAUQCMVPPHRPSG-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 452.68, ALogP 7.8, HBA 2, HBD 2, PSA 56.33, QED 0.21
Compound (SMILES): O=C(CCCCCCCc1ccccc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: FPINRVRBLZJXCJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 overexpressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level incubated for 5 mins prior to capsaicin addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.53, ALogP 5.34, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: NTWYHWVQCWADJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 16510 nM (pChEMBL 4.78000020980835)
Descriptors: MW 348.45, ALogP 4.37, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: IJNSBNQHKKYWOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.44, ALogP 4.74, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: JKCWMHBVCJOUKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.46, ALogP 4.67, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: IFYAMRAHDMRWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as increase in allyl isothiocyanate-induced intracellular Ca2+ level by Fluo-4 based spectrofluorimetric analysis
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)c(OC)c3)n2)cc1OC
InChIKey: XXUFIKUZGVRKIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-c3cc(OC)cc(OC)c3)n2)c1
InChIKey: FFIUCGJKBPFIIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1cc(-c2cc(NC(C)=O)nc(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIKey: KXEBOASEBSCFDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.49, ALogP 3.82, HBA 9, HBD 1, PSA 110.26, QED 0.5
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0903017 from GST-tagged ROR-gamma (unknown origin) after 20 hrs
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): COc1ccc(C(CC(=O)N2CC(C)CC(C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: GOUYMHDDFNCEJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0903017 from GST-tagged ROR-gamma (unknown origin) after 20 hrs
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 427.54, ALogP 4.44, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccccc2OC)c(OC)c1
InChIKey: ABVAVJCJOQVKPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0903017 from GST-tagged ROR-gamma (unknown origin) after 20 hrs
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.54, ALogP 4.44, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta catenin/Tcf4 (unknown origin) protein protein interaction measured after 24 hrs by TOP-flash luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZLZJYPLAARWUEF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Competitive binding affinity to TNIK (unknown origin) in presence of ATP
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 448.96, ALogP 4.37, HBA 7, HBD 1, PSA 77.31, QED 0.6
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(CC#N)c3)ccn2)ccc1N1CCN(C)CC1
InChIKey: BXCCJKYWJVBVGD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.53, ALogP 4.32, HBA 6, HBD 1, PSA 64.42, QED 0.65
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1
InChIKey: YTRKGSFSZXFLJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 1, PSA 64.42, QED 0.7
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: QABZWIZUOWNALE-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 1, PSA 64.42, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1
InChIKey: OEJWLFFGGRLKTR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.96, ALogP 4.91, HBA 6, HBD 1, PSA 49.86, QED 0.59
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCOCC1
InChIKey: WYFRHLVGTKZBGO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.46, ALogP 4.21, HBA 6, HBD 1, PSA 70.41, QED 0.71
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: FOWKPAQNTXMWQQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.46, ALogP 4.21, HBA 6, HBD 1, PSA 70.41, QED 0.71