lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JQKLADMYWZPROY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.57, ALogP 4.32, HBA 9, HBD 2, PSA 120.5, QED 0.31
Compound (SMILES): CC[C@H](O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: GYCPBMYHPVDKFK-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YMFWEIKNDBLHIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 570.62, ALogP 5.7, HBA 8, HBD 2, PSA 107.61, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: NXVHOYBQFPQTBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 557.58, ALogP 4.01, HBA 9, HBD 3, PSA 133.63, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC5CNC(=O)O5)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JJGHHJJQQHUAGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 583.58, ALogP 4.8, HBA 9, HBD 2, PSA 125.71, QED 0.27
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 assessed inhibition of MCH-mediated intracellular Ca2+ calcium mobilization by aequorin assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NO
InChIKey: HMGPSDPNANTYKH-AATRIKPKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 197.62, ALogP 1.86, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIKey: JPWUVSFXXSHCBK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ALLFOBCVMVMHJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1
InChIKey: JKYJOELEQGFEIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.54, ALogP 4.12, HBA 7, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCCC5)cc4OC)nc32)c1
InChIKey: LVNSLWQSIRXKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 513.6, ALogP 5.05, HBA 7, HBD 2, PSA 102.93, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: MYGPUCMHVBVSTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 515.57, ALogP 3.89, HBA 8, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1
InChIKey: VQXJJEGSNGGQJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L861Q mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.43
Compound (SMILES): CN1C/C=C/COCC2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: LNYUDKNXQXNIDZ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: POMYHNIMGZPDRA-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 5.23, HBA 5, HBD 1, PSA 45.98, QED 0.41
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: GHBIFDBGDNHWRO-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.93, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): CN1C/C=C/CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: GILWXCHDCXNXEJ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.05, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CN1C/C=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QYHOUFKSRXQWPG-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 3.8, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): C1=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: TWRIPCVWWMPBCA-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NAMNDYOCPPYNFK-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 4, HBA 6, HBD 1, PSA 63.42, QED 0.61
Compound (SMILES): C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: RADMAAOUVWABJD-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 1, PSA 69.41, QED 0.62
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: OEOVBBKVSXNPSX-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.6, ALogP 5.4, HBA 7, HBD 1, PSA 64.44, QED 0.39
Compound (SMILES): Cc1cnc2nc1-c1ccc3ccn(c3c1)C/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: LMRBJOUAEXZHHL-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 5.71, HBA 7, HBD 1, PSA 64.44, QED 0.37
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIKey: UDJDOFKOOAFZRH-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 4.36, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIKey: OXTDGTVIBFENNG-DAFODLJHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.58, ALogP 4.61, HBA 8, HBD 1, PSA 81.63, QED 0.55
Compound (SMILES): Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: DWMYQJBUFRLTQG-GORDUTHDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.6, ALogP 4.92, HBA 8, HBD 1, PSA 81.63, QED 0.52
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: RVBGHTGHDLQSCG-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.59, ALogP 4.47, HBA 8, HBD 1, PSA 75.89, QED 0.55
Compound (SMILES): CN1C/C=C/COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: SWWXXPBMWZJWOL-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.66, ALogP 4.94, HBA 8, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2
InChIKey: CTVGUZZYYBOQJM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 4.02, HBA 8, HBD 1, PSA 81.88, QED 0.49
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIKey: IPKRPPJQWDGNHK-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(s1)-c1ccnc(n1)N2
InChIKey: GBFWZCHKVJJGKE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 4.49, HBA 8, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(s2)COC/1
InChIKey: HXETYVYQZULBML-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1
InChIKey: HJLQTCJLJAJRFH-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIKey: NNXDIGHYPZHXTR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1
InChIKey: NVQBQWBWTJVBDD-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as decrease in formation of dextrorphan from dextromethorphan substrate after 30 mins by LC-MS/MS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O
InChIKey: SFFSGPCYJCMDJM-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.2
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O
InChIKey: PXGKVHIRSKZGDU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of C-terminal His-tagged human recombinant KGA transformed in Escherichia coli BL21 DE3 at pH 7.4 incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FBJQDUYQPYABBR-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: KVQVEZQDNHMQJV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of boron-dipyrromethene-cyclopamine from human smoothened receptor expressed in HEK293 cells incubated for 4 hrs by hSMO-BC binding assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.53, ALogP 4.09, HBA 6, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLSPWFIREKMTOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.64, ALogP 2.93, HBA 9, HBD 1, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: FRLOOESVQNSHDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 553.67, ALogP 3.24, HBA 9, HBD 1, PSA 95.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AYOQBSVJMUNSBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.65, ALogP 3.53, HBA 8, HBD 1, PSA 82.94, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UNDNYCTWQBAYNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UHANRLPBXKNFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.57, ALogP 4.01, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: UEAUYQCUAUXUNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIKey: GVXLYANMNMFHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BIKQADPLOWBGGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SIIRMPMJLBEIDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JQJUKNZIDWSPSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.58, ALogP 3.88, HBA 7, HBD 1, PSA 94.26, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ABNSJBVKFVKZEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NXSHXRYCEDMQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AJHJTBVUWBAFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.57, ALogP 2.81, HBA 7, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: QANOYHPJGUQUJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.54, ALogP 3.18, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VDFIDAZBTUTWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: IPUCHPPTULKYHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.53, ALogP 3.09, HBA 7, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WXNZQVYLCGNHQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CKXJLNSNPZFRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WCCAEYPMNBWANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: MUMXYSVNTGFAHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NJOPZZLYRDEEQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.51, ALogP 3.29, HBA 7, HBD 1, PSA 83.61, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: POFNONHQILAECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.53, ALogP 3.6, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NTNFDIJJIGPXPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLDPIMMVZOJKJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)n1
InChIKey: DISFQBLEAJNFJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIKey: YWEDUCUAPALBPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VWQSUQKPRQPDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.55, ALogP 2.55, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SWLHHASUIJPBPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CIPNCVKDQLDODZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: OIGAZBWYYOZDQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 445.57, ALogP 3.12, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HCPMOUXUWOUFKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.54, ALogP 2.73, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ZMAZXHICVRYLQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HEQNUTDAQBNSDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.53, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: NIKKNJOVUYAOTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.5, ALogP 2.2, HBA 6, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: LVDMPHOFVUWPIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.48, ALogP 1.81, HBA 6, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JNACLXRVRYBLNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.54, ALogP 2.59, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIKey: XOHLGPHQMURXNY-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 2.8, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
InChIKey: CIERPRDYPKVDJO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.46, ALogP 3.22, HBA 6, HBD 4, PSA 141, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BSQRGMOOEUYKJQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human recombinant 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: WZHAQWFZACLGKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 431.58, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: VEGKMRUZYWQMBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.52, ALogP 3.15, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: LBAKRWRQQGNMEB-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O
InChIKey: SPKOQCHHYOCMGR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Antagonist activity at mouse MCHR1 assessed inhibition of MCH-mediated intracellular Ca2+ calcium mobilization
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIKey: JPWUVSFXXSHCBK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ALLFOBCVMVMHJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1
InChIKey: JKYJOELEQGFEIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 473.54, ALogP 4.12, HBA 7, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCCC5)cc4OC)nc32)c1
InChIKey: LVNSLWQSIRXKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 36.43 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.6, ALogP 5.05, HBA 7, HBD 2, PSA 102.93, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: MYGPUCMHVBVSTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 28.85 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.57, ALogP 3.89, HBA 8, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1
InChIKey: VQXJJEGSNGGQJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant after 1.5 hr by FRET assay
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.43
Compound (SMILES): CN1C/C=C/COCC2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: LNYUDKNXQXNIDZ-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: POMYHNIMGZPDRA-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.51, ALogP 5.23, HBA 5, HBD 1, PSA 45.98, QED 0.41
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: GHBIFDBGDNHWRO-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.44, ALogP 4.93, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): CN1C/C=C/CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: GILWXCHDCXNXEJ-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.46, ALogP 4.05, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CN1C/C=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QYHOUFKSRXQWPG-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.46, ALogP 3.8, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): C1=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: TWRIPCVWWMPBCA-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 360.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NAMNDYOCPPYNFK-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.43, ALogP 4, HBA 6, HBD 1, PSA 63.42, QED 0.61
Compound (SMILES): C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: RADMAAOUVWABJD-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 1, PSA 69.41, QED 0.62
Compound (SMILES): Cc1cnc2nc1-c1ccc3ccn(c3c1)C/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: LMRBJOUAEXZHHL-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.63, ALogP 5.71, HBA 7, HBD 1, PSA 64.44, QED 0.37
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIKey: UDJDOFKOOAFZRH-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.58, ALogP 4.36, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIKey: OXTDGTVIBFENNG-DAFODLJHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.58, ALogP 4.61, HBA 8, HBD 1, PSA 81.63, QED 0.55
Compound (SMILES): Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: DWMYQJBUFRLTQG-GORDUTHDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.6, ALogP 4.92, HBA 8, HBD 1, PSA 81.63, QED 0.52
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: RVBGHTGHDLQSCG-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 4.47, HBA 8, HBD 1, PSA 75.89, QED 0.55
Compound (SMILES): CN1C/C=C/COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: SWWXXPBMWZJWOL-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.66, ALogP 4.94, HBA 8, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2
InChIKey: CTVGUZZYYBOQJM-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.51, ALogP 4.02, HBA 8, HBD 1, PSA 81.88, QED 0.49
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIKey: IPKRPPJQWDGNHK-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(s1)-c1ccnc(n1)N2
InChIKey: GBFWZCHKVJJGKE-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.58, ALogP 4.49, HBA 8, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(s2)COC/1
InChIKey: HXETYVYQZULBML-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1
InChIKey: HJLQTCJLJAJRFH-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using poly(Glu,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53