lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: XTQHNBUPIXFRJV-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.37, ALogP 1.91, HBA 8, HBD 0, PSA 133.97, QED 0.36
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: UEFZRFACZLNVSZ-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.82, ALogP 2.42, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MHDUMDWFTNDKTK-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.4, ALogP 1.78, HBA 9, HBD 0, PSA 143.2, QED 0.34
Compound (SMILES): CN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QWQCUQXWXVIUSL-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 427.45, ALogP 1.83, HBA 9, HBD 0, PSA 137.21, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: CRSVRMFKDICNQP-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.35, ALogP 2.53, HBA 7, HBD 0, PSA 116.9, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CUFHYKVWHFYLLP-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.32, ALogP 2.22, HBA 7, HBD 0, PSA 116.9, QED 0.41
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CN(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: LVYPYQZOGVQVDW-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.37, ALogP 2.89, HBA 7, HBD 0, PSA 99.83, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cc[nH]c12
InChIKey: JABAGHPAKORHJJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.45, ALogP 5.65, HBA 3, HBD 1, PSA 46.5, QED 0.45
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2ccn(C)c12
InChIKey: WNSQYXZLWHEVKE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.48, ALogP 5.66, HBA 4, HBD 0, PSA 35.64, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cn[nH]c12
InChIKey: YFCQYLGJCVDONP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 365.44, ALogP 5.04, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2[nH]ncc12
InChIKey: MMTMWBLVVGVHLW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.44, ALogP 5.04, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2nc[nH]c12
InChIKey: XDTVPMKWJNHRLX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 365.44, ALogP 5.04, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cccnc12
InChIKey: STQBPEFFVPAJNJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2ccncc12
InChIKey: LDUDYGIBRRIZAY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12
InChIKey: WNFUGBCAFJJYPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2ncccc12
InChIKey: AUSOMKIODUFZMD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccnc2ccccc12
InChIKey: SIAOLXNDYRLPBM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cncc2ccccc12
InChIKey: VWQGQKDHSWSOQM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1nccc2ccccc12
InChIKey: QQQXCMMMEBHUNN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c[n+]([O-])ccc12
InChIKey: PWKHEAJPOLKWNH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 4.95, HBA 4, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c(=O)[nH]ccc12
InChIKey: DRKBFOZIDLSUCU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.01, HBA 4, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c1CCNC2
InChIKey: OXNHOCCWGHBMNI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 4.81, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1Cc1ccncc1
InChIKey: KVDXMCOJQOGTMB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 4.62, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1C(C)c1ccncc1
InChIKey: WQDPBSMVTFWJOX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 5.18, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(O)cc1O
InChIKey: LYUNGAMWEXGUOU-FPYGCLRLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.15, ALogP 3.76, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: PEOUABQULHQJDZ-FPYGCLRLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.25, ALogP 3.13, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Nc1nc2c(ncn2CCP(=O)(O)O)c(=O)[nH]1
InChIKey: PDTHDYJBFWPEOW-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 259.16, ALogP -1.12, HBA 6, HBD 4, PSA 147.12, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2CP(=O)(O)O)c(=O)[nH]1
InChIKey: WBOYXEDAGCKSDE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 245.13, ALogP -1.16, HBA 6, HBD 4, PSA 147.12, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c1ncn2CP(=O)(O)O
InChIKey: WNLLUEBOSSVNCV-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 230.12, ALogP -0.75, HBA 5, HBD 3, PSA 121.1, QED 0.58
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCP(=O)(O)O
InChIKey: DIXJABWSJWXYPQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 244.15, ALogP -0.7, HBA 5, HBD 3, PSA 121.1, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2CCCP(=O)(O)O)c(=O)[nH]1
InChIKey: KVQSWNOSIROKTE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.19, ALogP -0.73, HBA 6, HBD 4, PSA 147.12, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCP(=O)(O)O
InChIKey: HQXFJXBLFLIJOR-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.17, ALogP -0.31, HBA 5, HBD 3, PSA 121.1, QED 0.65
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCCP(=O)(O)O
InChIKey: SXKIHSHTTWSCGF-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.2, ALogP 0.08, HBA 5, HBD 3, PSA 121.1, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c1ncn2COCCP(=O)(O)O
InChIKey: SNJZYZVBZWKQHT-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 274.17, ALogP -0.73, HBA 6, HBD 3, PSA 130.33, QED 0.48
Compound (SMILES): Nc1nc2c(ncn2COCCCP(=O)(O)O)c(=O)[nH]1
InChIKey: SNHIAORLIXQQQB-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.21, ALogP -0.76, HBA 7, HBD 4, PSA 156.35, QED 0.4
Compound (SMILES): Nc1nc2c(ncn2CCCCCCP(=O)(O)O)c(=O)[nH]1
InChIKey: CULYTKHWSUTBGY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.27, ALogP 0.44, HBA 6, HBD 4, PSA 147.12, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCCCCP(=O)(O)O
InChIKey: OIDUMCMZUUCAQM-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 300.25, ALogP 0.86, HBA 5, HBD 3, PSA 121.1, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)c2cc(C)ccc2C1=O
InChIKey: LWWOWQZGAGVVEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human liver mitochondria MAO-B using 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine as substrate after 15 mins by spectrophotometric analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 200.24, ALogP 2.71, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3)cc2N1
InChIKey: IEJRHMSEVCJOEN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.3, ALogP 0.97, HBA 7, HBD 1, PSA 81.4, QED 0.84
Compound (SMILES): CCCC1Sc2nncn2N=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: NOXYSWMDJQBBKO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.39, ALogP 2.14, HBA 7, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3Cc3ccccc3)cc2N1
InChIKey: QQJNEPFCXZBMIV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.43, ALogP 2.58, HBA 7, HBD 1, PSA 81.4, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3)cc2N1
InChIKey: PAZOXNQSXSODTC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.4, ALogP 2.71, HBA 7, HBD 1, PSA 81.4, QED 0.76
Compound (SMILES): CC1(c2ccccc2)Sc2nncn2N=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KPJQPEQKKOQWEV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 2.88, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3F)cc2N1
InChIKey: PCGOQTMXPHYEIV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3cccc(F)c3)cc2N1
InChIKey: DFBSMSXIFGLYCG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccc(F)cc3)cc2N1
InChIKey: LTLHQZAJZVFPBB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4ccnc4SC3c3ccccc3)cc2N1
InChIKey: LPNILISJTWTRLC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.41, ALogP 3.31, HBA 6, HBD 1, PSA 68.51, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nc4ccccc4SC3c3ccccc3)cc2N1
InChIKey: PKBIAUYNZMVJCB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.45, ALogP 4.99, HBA 4, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc3c(c2)NC(=O)CO3)c(-c2ccccc2)s1
InChIKey: FDLIIZYGIXSJSU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 4.12, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1nc(-c2ccc3c(c2)NC(=O)CO3)c(-c2ccccc2)[nH]1
InChIKey: MESMVBGSIYUYGI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.38, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1
InChIKey: UKYZOXZXSMDUBU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.34, ALogP 3.18, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: SKPDQMSNDPLXPE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: LPFDCHPWYGBTDH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 337.35, ALogP 3.57, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3)cc2N1
InChIKey: HZOURIJYMFADDZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.3, ALogP 4.03, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): O=C1COc2ccc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(F)cc3)cc2N1
InChIKey: INCSCPIHTYHLON-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 427.3, ALogP 4.66, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): Oc1ccc(CNc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIKey: MKCNIOCGDKPKDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 376.85, ALogP 5.34, HBA 5, HBD 3, PSA 70.07, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: MDMURHLKZWLZIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 390.87, ALogP 5.65, HBA 5, HBD 2, PSA 59.07, QED 0.45
Compound (SMILES): Clc1ccc(CNc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIKey: ZYSWTZOKTXSGPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.29, ALogP 6.29, HBA 4, HBD 2, PSA 49.84, QED 0.42
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc(Br)cc4)cc23)c1
InChIKey: RZNCBIIAICOMLS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in baculovirus infected Sf9 cells assessed as inhibition of autophosphorylation preincubated for 10 mins measured after 1 hr by DELFIA/Time-Resolved Fluorometry
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 439.74, ALogP 6.4, HBA 4, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): O=C(O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: ZVWIIJLMUDGTPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 537.85, ALogP 5.18, HBA 3, HBD 2, PSA 65.98, QED 0.32
Compound (SMILES): O=C(O)CCCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: IODIRGAXDLIGBF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.88, ALogP 5.57, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): Cn1c(SCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: IKMFLHAJWDFWJQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 537.85, ALogP 4.8, HBA 4, HBD 1, PSA 55.12, QED 0.35
Compound (SMILES): Cn1c(SCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: LBSTUABAERLLQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 551.88, ALogP 5.19, HBA 4, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): Cn1c(SCCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WRTWYONUUYDQCF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 565.91, ALogP 5.58, HBA 4, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(O)CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: TUMRSBIJSCPJOG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.81, ALogP 4.95, HBA 3, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCC(=O)O
InChIKey: ILHPOUBFADFYIT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 562.88, ALogP 5.02, HBA 4, HBD 1, PSA 58.36, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(C(=O)/C=C/c2ccccc2)c(O)cc1O
InChIKey: CAAJXTJDBCGUNB-PHEQNACWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.4, ALogP 4.89, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)cc3)c(O)cc2O)cc1
InChIKey: QUCBLZKLQXSLJV-FNCQTZNRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 25690 nM (pChEMBL 4.590000152587891)
Descriptors: MW 430.46, ALogP 4.91, HBA 6, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cccc(OC)c3)c(O)cc2O)c1
InChIKey: ZUUHRTRXDUHIDR-WGDLNXRISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 430.46, ALogP 4.91, HBA 6, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cccc(OC)c3OC)c(O)cc2O)c1OC
InChIKey: GPRVPJHTCHPJMT-PHEQNACWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.51, ALogP 4.92, HBA 8, HBD 2, PSA 111.52, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c(O)cc2O)cc1OC
InChIKey: SCPVBRXPKINWTP-NXZHAISVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.51, ALogP 4.92, HBA 8, HBD 2, PSA 111.52, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)c(O)cc2O)c(OC)c1OC
InChIKey: YDIDNFKAUJVHIX-MKICQXMISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 550.56, ALogP 4.94, HBA 10, HBD 2, PSA 129.98, QED 0.24
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2cc(C(=O)/C=C/c3cc(OC)ccc3OC)c(O)cc2O)c1
InChIKey: KJRRZTWGKVNIKR-NXZHAISVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 23290 nM (pChEMBL 4.630000114440918)
Descriptors: MW 490.51, ALogP 4.92, HBA 8, HBD 2, PSA 111.52, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccco1)c1cc(C(=O)/C=C/c2ccco2)c(O)cc1O
InChIKey: MCLWASDUFLZLDF-KQQUZDAGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.33, ALogP 4.08, HBA 6, HBD 2, PSA 100.88, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(C)o3)c(O)cc2O)o1
InChIKey: YVBKOFWDJBQYTI-FIFLTTCUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 36310 nM (pChEMBL 4.440000057220459)
Descriptors: MW 378.38, ALogP 4.69, HBA 6, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): Cc1ccsc1/C=C/C(=O)c1cc(C(=O)/C=C/c2sccc2C)c(O)cc1O
InChIKey: CUVFKPHPUWKQAO-GGWOSOGESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 cells measured after 24 hrs of post-stimulation by Griess reaction method
Measurement: IC50 = 43270 nM (pChEMBL 4.360000133514404)
Descriptors: MW 410.52, ALogP 5.63, HBA 6, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): O=c1[nH]cnc2c1ncn2COCCCCP(=O)(O)O
InChIKey: GXPZLPCUNHRXRF-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.23, ALogP 0.05, HBA 6, HBD 3, PSA 130.33, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCCCCCP(=O)(O)O
InChIKey: KQAHMRYXFUWNSK-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.28, ALogP 1.25, HBA 5, HBD 3, PSA 121.1, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: JYTZVBGBNXZMGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.86, ALogP 6.29, HBA 7, HBD 1, PSA 99.41, QED 0.24
Compound (SMILES): Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: JVUPYBZTROENBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.87, ALogP 5.97, HBA 6, HBD 2, PSA 82.29, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: GSMUJALDXITLGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 478.91, ALogP 6.34, HBA 6, HBD 2, PSA 85.37, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: UQBXJPGUOYCCAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.92, ALogP 6.51, HBA 6, HBD 2, PSA 85.37, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: XSVCKBHBQOJBFL-VAWYXSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.99, ALogP 6.44, HBA 8, HBD 2, PSA 111.67, QED 0.16
Compound (SMILES): CCOC(=O)CNc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: FLOZHBPYVLGNOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.96, ALogP 6.36, HBA 8, HBD 2, PSA 94.6, QED 0.22
Compound (SMILES): N#CCC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: KSGFHOXKNWEUSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.92, ALogP 6.24, HBA 7, HBD 2, PSA 109.16, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: DPMWPZDHGZWPOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.98, ALogP 7.54, HBA 8, HBD 2, PSA 128.51, QED 0.13
Compound (SMILES): Nc1cc(Nc2cccc(Oc3cc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncn3)c2)ncn1
InChIKey: MPAXOULLJGPMCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.96, ALogP 6.5, HBA 9, HBD 3, PSA 120.1, QED 0.2
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(Oc4cccc(NCc5ccccc5)c4)ncn3)cc2Cl)c1
InChIKey: NFDDIPISEURWPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527, ALogP 8, HBA 6, HBD 2, PSA 68.3, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: JYPMMJJOYSIIGV-NTCAYCPXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 567.02, ALogP 8.04, HBA 6, HBD 2, PSA 85.37, QED 0.17
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: ZXVOSVKXPAHYGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 571.01, ALogP 7.4, HBA 7, HBD 2, PSA 94.6, QED 0.17
Compound (SMILES): O=C(Cc1cc(F)c(F)cc1F)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: ONRLVYYHPWCVNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 608.98, ALogP 7.98, HBA 6, HBD 2, PSA 85.37, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: HOXUUWIOGRJBDT-NTEUORMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 585.01, ALogP 8.18, HBA 6, HBD 2, PSA 85.37, QED 0.16
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(Oc3cc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncn3)c2)cc1OC
InChIKey: LIPSIDLSBZXGTC-GXDHUFHOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 627.07, ALogP 8.05, HBA 8, HBD 2, PSA 103.83, QED 0.13
Compound (SMILES): O=C(COc1cc(F)c(F)c(F)c1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: GMHCEPVFLSLCMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 624.98, ALogP 7.82, HBA 7, HBD 2, PSA 94.6, QED 0.11
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(Oc3cc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncn3)c2)cc1OC
InChIKey: UJYVBYOEXMTLSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.06, ALogP 7.42, HBA 9, HBD 2, PSA 113.06, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1CCCCC1)C(C)C
InChIKey: QJDVBNNDENLRSC-NHKCCNDQSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured after 60 mins by HPLC analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 567.73, ALogP 0.31, HBA 7, HBD 6, PSA 182.8, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1cccs1)C(C)C
InChIKey: GHWNQWLNBGUFRL-CPNAEOBWSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured after 60 mins by HPLC analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 567.71, ALogP -0.35, HBA 8, HBD 6, PSA 182.8, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: AEYIBAPLFDNVGD-JMMIECQRSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 551.65, ALogP -1.69, HBA 8, HBD 7, PSA 211.48, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: RAGGAKACRGQVDL-KELSAIANSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 585.66, ALogP -1.49, HBA 8, HBD 7, PSA 211.48, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: SENRSUXIIOUWCL-KELSAIANSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 591.71, ALogP -0.77, HBA 8, HBD 7, PSA 211.48, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: FAFKHKDMLVSDPG-KPQYALRZSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 504.63, ALogP 0.76, HBA 6, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: IZLTWXWHYSLFEE-FKEBYFGASA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP -0.39, HBA 7, HBD 6, PSA 205.24, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: XNGYIZWSDCYUOZ-CMOCDZPBSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.63, ALogP -0.27, HBA 7, HBD 6, PSA 182.38, QED 0.18
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C)[C@@H](C)O
InChIKey: ZECWIGXEKGOONP-YPKJBDGSSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 534.66, ALogP 0.12, HBA 7, HBD 6, PSA 182.38, QED 0.18
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: ORHAOHGQPYSCOL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 4.13, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): N#Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: ATLNPKJXZVIDSL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.31, ALogP 2.88, HBA 5, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): O=C1COc2ccc(-c3cc(CO)nn3-c3ccc(F)cc3)cc2N1
InChIKey: RTBXMJGSEHABCZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.33, ALogP 2.5, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): O=C1COc2ccc(-c3c(C(F)(F)F)cnn3-c3ccc(F)cc3)cc2N1
InChIKey: AVOILJLMPQVGEO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.3, ALogP 4.03, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3F)cc2N1
InChIKey: UVYDCAROMGQSPH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.3, ALogP 4.03, HBA 4, HBD 1, PSA 56.15, QED 0.69