lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(N3CCCc4c(O)cccc43)c2cc1OC
InChIKey: FQJPUBXMZRWLJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.44, HBA 6, HBD 1, PSA 67.71, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QJMOTTQOIGBRCP-FKBYEOEOSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 470.57, ALogP 2.77, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): COC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: MNKFCQKBGZRHIS-LNLFQRSKSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.52, ALogP 2.19, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LFYGDEBHJLKLSP-BZSNNMDCSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 using Abz-KLRSSKQ-EDDnp as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.51, ALogP 2.04, HBA 6, HBD 2, PSA 105.17, QED 0.65
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIKey: BWQQOASTOBPYOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 443.51, ALogP 2.8, HBA 7, HBD 1, PSA 79.82, QED 0.59
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of full length human N-terminal GST-HIS6-tagged Aurora C expressed in sf9 cells by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: XUBJEDZHBUPBKL-CYBMUJFWSA-N
Target: Actin nucleation-promoting factor WASL (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08816
Assay: Inhibition of full-length rat N-WASP-induced Arp2/3 activation by fluorescence assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.15, ALogP 4.24, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: DFHBLNUDXVTIIS-SZXQPVLSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.53, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: DYOBVJBSGDMYED-IADYIPOJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.57, ALogP 6.07, HBA 4, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JZCVQLIASALOPP-FMIVXFBMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCOC2=O)cc1
InChIKey: TZQCWGJVIDIVCF-PKNBQFBNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 2.42, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\CC(C)OC2=O)cc1
InChIKey: ONYWBNVSVNXDNV-DHZHZOJOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 218.25, ALogP 2.41, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCO2
InChIKey: UKFPGYWBGLNLOJ-DHZHZOJOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 1.95, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1
InChIKey: WBCONKPHYUGGFA-XYOKQWHBSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): O=C1OCC/C1=C\c1ccc2ncsc2c1
InChIKey: FMOOGIYSVBVFIT-WEVVVXLNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.63, HBA 4, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCCO2
InChIKey: AGAPXMAFESZJGN-JXMROGBWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.79, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1
InChIKey: MTQKRKLSQROTRY-BJMVGYQFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 245.3, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\NC(=O)SC2=O)cc1
InChIKey: HGZJFYKLDIBVKD-TWGQIWQCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIKey: ORGCJYCWFZQEFX-RMKNXTFCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
InChIKey: DMARRXYRWLAEFB-POHAHGRESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.34, ALogP 2.11, HBA 4, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc2ncsc2c1
InChIKey: KVKWXEDCCDYLBI-BAQGIRSFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.33, ALogP 1.64, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): O=C1COc2ccc(CCc3ccc(F)cc3F)cc2N1
InChIKey: RSNQGKQXPUVXFF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 289.28, ALogP 3.08, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C1COc2ccc(C#Cc3ccc(F)cc3F)cc2N1
InChIKey: MKZZKDPWAROYHE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 285.25, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C1COc2ccc(/C=C/c3ccc(F)cc3F)cc2N1
InChIKey: UMHSVELWYFWVMS-HNQUOIGGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.26, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C1COc2ccc(/C=C\c3ccc(F)cc3F)cc2N1
InChIKey: UMHSVELWYFWVMS-IWQZZHSRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.26, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C1COc2ccc(COc3ccc(F)cc3F)cc2N1
InChIKey: GGSWEJYRPYDMKC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 291.25, ALogP 2.87, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): O=C1COc2ccc(/C=C(\c3ccccc3)c3ccc(F)cc3F)cc2N1
InChIKey: DYAWCTLGJUXTGK-VCHYOVAHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.36, ALogP 4.88, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CN(Cc1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1F
InChIKey: OTEQPCXYKUYMJO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 304.3, ALogP 2.93, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C1COc2ccc(N(Cc3cccnc3)c3ccc(F)cc3)cc2N1
InChIKey: VJYXOWPQLCEEID-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.37, ALogP 3.89, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N(Cc3cccnc3)c3ccc(F)cc3)cc2N1
InChIKey: HLSUJBWPGQXSOK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 413.43, ALogP 2.95, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2[nH]1
InChIKey: VVDCAXNCFQUBMK-GIJQJNRQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 358.37, ALogP 4.48, HBA 2, HBD 2, PSA 57.88, QED 0.53
Compound (SMILES): O=S1(=O)Cc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: RFZNISWQLISKAA-AWQFTUOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 393.44, ALogP 4.56, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21
InChIKey: BKVOJUMRHPALSJ-WSDLNYQXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 356.4, ALogP 5.44, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): OC1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21
InChIKey: UOJKBHZFSVNGQE-WSDLNYQXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 358.41, ALogP 5.29, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: SPOXLGWYPOBCPZ-OEAKJJBVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 26139 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.52, ALogP 5.24, HBA 3, HBD 1, PSA 61.39, QED 0.4
Compound (SMILES): O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: USPGQEVDVWVOTF-BUVRLJJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 25988 nM (pChEMBL 4.579999923706055)
Descriptors: MW 498.55, ALogP 5.07, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: BYMHEMITBJZMDH-MFKUBSTISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4778 nM (pChEMBL 5.320000171661377)
Descriptors: MW 511.6, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-ISGJEAITSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: IGQHIUNZKLGBMZ-DJKKODMXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.38, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: DADKNPLCFNNWII-OEAKJJBVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.52, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: YIJXPXUAVWVXFR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 376.39, ALogP 4.39, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: BKJYVCPUKCJUBJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 426.43, ALogP 3.58, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cl.O=C1Nc2cc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIKey: TZVFUCLTOCTYIF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 5217 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.53, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): Cl.O=C1Nc2cc(CN3c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIKey: SXJRNLWTTDOWHM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 2994 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.5, ALogP 4.63, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): Cl.O=C(c1ccc2c(c1)NC(=O)C21CCNCC1)N1c2ccccc2COc2cc(F)ccc21
InChIKey: COGIDZVCLUUWGL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 4935 nM (pChEMBL 5.309999942779541)
Descriptors: MW 443.48, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21
InChIKey: AXXQTTPUMYEBOV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.55, ALogP 5.21, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): Cl.O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIKey: UDNYNGAZSRXBTA-PNAHYYPNSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.49, ALogP 4.88, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): CCc1c(C)sc2ncnc(SCC(=O)O)c12
InChIKey: TWARZOARNQSYJR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 65394 nM (pChEMBL 4.179999828338623)
Descriptors: MW 268.36, ALogP 2.74, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CCc1sc2ncnc(SCC(=O)O)c2c1C
InChIKey: HRNHKHYDKFWGCU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 268.36, ALogP 2.74, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): Cc1c(Br)sc2ncnc(SCC(=O)O)c12
InChIKey: CLPHGHQIGKEGSD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.2, ALogP 2.94, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1Br
InChIKey: MOVLEWGBENPEEB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 319.2, ALogP 2.94, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1c(Cl)sc2ncnc(SCC(=O)O)c12
InChIKey: PKGGSZKGTOAVHZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 2561 nM (pChEMBL 5.590000152587891)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: XEVLMTSZUBIPOS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CCc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: ZLNPQUXVLOEALN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 288.78, ALogP 3.08, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CC(C)c1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: TUDBPRPGAXLCMB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.81, ALogP 3.64, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2sc(C3CC3)c(Cl)c12
InChIKey: SLUZGKQKAJXLHX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 300.79, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CCCc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: CYHHJPCBHQHLLN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 302.81, ALogP 3.47, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): Cc1sc2c(SCC(=O)O)ncnc2c1Cl
InChIKey: JMTOAQLDOBZKCY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 5508 nM (pChEMBL 5.260000228881836)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): Cc1c(Cl)sc2c(SCC(=O)O)ncnc12
InChIKey: CFQQWZICYFNHKC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): Cc1c(Br)sc2c(SCC(=O)O)ncnc12
InChIKey: KTRCEQYRGMEXIV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 319.2, ALogP 2.94, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1sc2c(SCC(=O)O)ncnc2c1C
InChIKey: TYPZZSXRRVYFKT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 4468 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.34, ALogP 2.48, HBA 5, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): Cc1sc2c(SCC(=O)O)ncnc2c1C1CC1
InChIKey: ZWZXFAFCRNTNAA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 280.37, ALogP 3.05, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 300.79, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2c(C3CC3)c(C(F)(F)F)sc12
InChIKey: CCIVFZSBGGHSSZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 334.34, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(I)cc3)n2)cc1
InChIKey: ORUXSSHNISKZNE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 533.31, ALogP 4.78, HBA 5, HBD 1, PSA 71.95, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCc3ccc(I)cc3)n2)cc1
InChIKey: RMGDLMHHJZVGLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.3, ALogP 4.75, HBA 5, HBD 0, PSA 69.15, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(I)cc3)n2)cc1
InChIKey: HYVSMLRHBKHYIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 534.3, ALogP 4.03, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)c1
InChIKey: HDJKZMBKHFPSSU-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)cc1
InChIKey: GPWYEGZCLUSIDX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): C=CCNC(=O)Nc1cncc2nc(-c3ccccc3)cnc12
InChIKey: ROVFNLCGTHSKOF-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): Fc1ccc(Nc2cncc3nc(-c4ccccc4)cnc23)cc1Cl
InChIKey: IUZVIJYTCSDYGR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.78, ALogP 5.23, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)cncc3n2)cc1
InChIKey: VAIRWATWZQOTMN-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)cc1
InChIKey: FOGGTLYHDTZVPS-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)c1
InChIKey: SNSKMGFZGTWQSI-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MVWVWWBAONWJOC-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCNC(=O)Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: WALGXADGJIZYNY-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.83, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: SZVCJSVITVKTQV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 4.42, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: ZEYJXRCHEFTSTA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MKYBMEVSJFNENA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc3nc(-c4ccccc4)cnc23)cc1
InChIKey: LEZPQBWEYFVLLL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: XKTJJUVGORXSKR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: UXNGTVMJGBIVEX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: PQROQALKBIJILZ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: SIQKTWQNQGTCLQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COc1cccc(Nc2cc3nc(-c4ccccc4)cnc3cn2)c1
InChIKey: WDUHSVJZBUZHNP-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCCCC5)cc4)cc3n2)cc1
InChIKey: IPMWRJCOSJLTQI-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 30510 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n2)cc1
InChIKey: NFYWVJCAMOJHHV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): c1ccc(-c2cnc3cc(Nc4ccc(N5CCCCC5)cc4)ncc3n2)cc1
InChIKey: BYHRBRFVUCUWQO-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: AXJTYBJJTVPELP-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: UMKXZBLGOSKWKR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4cc(OC)ccc4OC)c3n2)cc1
InChIKey: UOJSYTFKPYHYHF-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: RTYGBULZXQMRLX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: IKUXHAZDRPCANL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1
InChIKey: SZPJDPHRQQQTIT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)c1
InChIKey: LMDPZAOXFSVSKO-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of N-terminal His6-tagged recombinant human HIPK1 (158 to 555 residues) after 1 hr by Alphascreen assay
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIKey: NQQGDNBOZWWGMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.54, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(C2CCN(C)CC2)cc1
InChIKey: ZEHMAUGAZFSJNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.52, ALogP 4.19, HBA 5, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCCN(C)CC2)cc1
InChIKey: KACYYCYNVFVSAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.54, ALogP 3.52, HBA 6, HBD 3, PSA 89.7, QED 0.54
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIKey: CFXVLHBHLPCFKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.52, ALogP 4.62, HBA 5, HBD 3, PSA 86.46, QED 0.53