lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1cccc(OCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: STLBSGJARDARTI-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: GMANHEODTFBTTG-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1cccc(OCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: NIXMIJJLVYWVJI-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: YMCSKCJNRCSFCQ-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZEVJFWDTRLIRIP-DOEKTCAHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 599.66, ALogP 4.94, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZEVJFWDTRLIRIP-WYMJOSIYSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.66, ALogP 4.94, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QCCSVQQUODWKTK-AUMIFUJISA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 561.65, ALogP 5.44, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QCCSVQQUODWKTK-SXRUTACXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.65, ALogP 5.44, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1ccccc1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UDMRSZRXXMZWJZ-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1cccc(OP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: XKWKJVRGVWBGJM-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1ccc(OP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: YEIRLHAJCCMBQH-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c3c(C)cccc3C)n1[B-]2(F)F
InChIKey: OTYAMQHYEOXRJA-BBACVFHCSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length wild type human N-terminal GST-tagged MALT1 catalytic domain (325 to 760 residues) expressed in Escherichia coli BL21 (DE3) using Ac-LVPipR-ACC as substrate measured after 2 hrs by microplate reader assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 950.9
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: NFOSIFORXQYVMS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.28, ALogP 3.79, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: ZQDREBOPNSEJRW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.83, ALogP 3.28, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): COCCOc1nc(-c2ccc(Br)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: AUZMPSMTKSQVOT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 1 to 100 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.74, ALogP 3.9, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: JOADAKQTJNKLER-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 1 to 100 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.87, ALogP 3.45, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): O=C(O)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1
InChIKey: MZFQJTVJGDZHMD-AUEPDCJTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PI substrate incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.51, ALogP 2.35, HBA 10, HBD 2, PSA 130.15, QED 0.43
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1
InChIKey: MJKNDQVAWMECBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PIP2 as substrate incubated for 30 mins in presence of TAMRA-PIP3 by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.47, ALogP 0.23, HBA 11, HBD 3, PSA 148.33, QED 0.53
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc3n(c2n1)CCOC3(C)C
InChIKey: BOVRFNAULGLSIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PIP2 as substrate incubated for 30 mins in presence of TAMRA-PIP3 by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.46, ALogP 1.28, HBA 10, HBD 1, PSA 117.1, QED 0.68
Compound (SMILES): CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LGWACEZVCMBSKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PIP2 as substrate incubated for 30 mins in presence of TAMRA-PIP3 by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: DTYDFOTZMMCTNQ-PXNMLYILSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 468.31, ALogP 4.7, HBA 6, HBD 1, PSA 93.14, QED 0.59
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
InChIKey: GLIAUMJOXWWXOY-WQRHYEAKSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.52, ALogP 3.95, HBA 6, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(CCC(=O)O)cc2)cs1
InChIKey: BDFPIENDIAMGAX-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 428.54, ALogP 3.89, HBA 5, HBD 1, PSA 87.57, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Competitive inhibition of FLT3 D835Y mutant (unknown origin) in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(-c5cn[nH]c5)ccc4c2C3=O)cn1
InChIKey: JRJKATLTRNXYCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 4.58, HBA 5, HBD 2, PSA 82.6, QED 0.4
Compound (SMILES): N#Cc1ccc2c3c([nH]c2c1)-c1cc(-c2cn[nH]c2)ccc1C3=O
InChIKey: GQKOEVMOUBBJQN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.32, ALogP 3.64, HBA 3, HBD 2, PSA 85.33, QED 0.5
Compound (SMILES): N#Cc1ccc2c3c([nH]c2c1)-c1ccc(-c2cn[nH]c2)cc1C3=O
InChIKey: AISGFGRVPBWDCN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 310.32, ALogP 3.64, HBA 3, HBD 2, PSA 85.33, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3c(c2)-c2[nH]c4cc(C#N)ccc4c2C3=O)cn1
InChIKey: KMWMUUFUBSIBDA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 324.34, ALogP 3.65, HBA 4, HBD 1, PSA 74.47, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1
InChIKey: BOZUVHIZHDGLPX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.34, ALogP 3.65, HBA 4, HBD 1, PSA 74.47, QED 0.51
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(C#N)ccc4c2C3=O)cn1
InChIKey: RXBYMWXTXVDMET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 4.07, HBA 5, HBD 1, PSA 77.71, QED 0.49
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1
InChIKey: TXVZQDHEIDFUPH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.47, ALogP 4.07, HBA 5, HBD 1, PSA 77.71, QED 0.49
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(C#N)ccc4c2C3=O)cn1
InChIKey: QCAGWDFHAMAUQL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.44, ALogP 3.68, HBA 5, HBD 1, PSA 77.71, QED 0.52
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1
InChIKey: OJGMATINVIQENA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.44, ALogP 3.68, HBA 5, HBD 1, PSA 77.71, QED 0.52
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc3c(c2)-c2[nH]c4cc(C#N)ccc4c2C3=O)cn1
InChIKey: GPLUYLMQYLVCDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 381.4, ALogP 2.86, HBA 5, HBD 2, PSA 103.57, QED 0.5
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1
InChIKey: WPKUAANCDKXWFX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.4, ALogP 2.86, HBA 5, HBD 2, PSA 103.57, QED 0.5
Compound (SMILES): N#Cc1ccc2c3c([nH]c2c1)-c1cc(-c2ccncc2)ccc1C3=O
InChIKey: LTBBEOTYYIIJFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.34, ALogP 4.31, HBA 3, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1ccc2c3c([nH]c2c1)-c1ccc(-c2ccncc2)cc1C3=O
InChIKey: PQKMYEAJGWZPCD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 321.34, ALogP 4.31, HBA 3, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1ccc2c3c([nH]c2c1)-c1cc(-c2cccnc2)ccc1C3=O
InChIKey: RIUTWWHRMZIYJN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.34, ALogP 4.31, HBA 3, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1ccc2c3c([nH]c2c1)-c1ccc(-c2cccnc2)cc1C3=O
InChIKey: PWBIOLZQMKLBQH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 2244 nM (pChEMBL 5.650000095367432)
Descriptors: MW 321.34, ALogP 4.31, HBA 3, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): O=C1c2cc(-c3cn[nH]c3)ccc2-c2[nH]c3cc(-c4cn[nH]c4)ccc3c21
InChIKey: DQWWQMCCBCPCMU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.37, ALogP 4.16, HBA 3, HBD 3, PSA 90.22, QED 0.44
Compound (SMILES): O=C1c2ccc(-c3cn[nH]c3)cc2-c2[nH]c3cc(-c4cn[nH]c4)ccc3c21
InChIKey: RTKZTWRBYYKZPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.37, ALogP 4.16, HBA 3, HBD 3, PSA 90.22, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: SWRODZITTZWMBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 365.4, ALogP 4.17, HBA 4, HBD 2, PSA 79.36, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3c(c2)-c2[nH]c4cc(-c5cn[nH]c5)ccc4c2C3=O)cn1
InChIKey: ZFQYZXYOKDSKKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 5707 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.4, ALogP 4.17, HBA 4, HBD 2, PSA 79.36, QED 0.48
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: BCZHYESWIUVUOV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) transduced in mouse Ba/F3 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.52, ALogP 4.58, HBA 5, HBD 2, PSA 82.6, QED 0.4
Compound (SMILES): CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIKey: VULDPHZYERMDOE-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant DPP8 (unknown origin) preincubated for 20 mins followed by Ala-Pro-AFC addition measured for 40 mins by continuous fluorescence assay
Measurement: IC50 = 21163 nM (pChEMBL 4.670000076293945)
Descriptors: MW 450.48, ALogP 0.95, HBA 9, HBD 1, PSA 126.07, QED 0.63
Compound (SMILES): Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: AOPGZFMVGYJPSS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cccc(CNc2nc(N)nc3ccccc23)c1
InChIKey: XQSIXXQLUONYDH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 264.33, ALogP 3.13, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3ccccc23)cc1
InChIKey: SDRBQSAWEVXDHW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 264.33, ALogP 3.13, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(N)nc3ccccc23)cc1
InChIKey: RZTBPTPKFBPEIS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.33, ALogP 2.83, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: KZDIRDBGUUDSEV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.3, ALogP 3.84, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(C(F)(F)F)cc2)c2ccccc2n1
InChIKey: GQBSUMWYRNKURM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.3, ALogP 3.84, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(Cl)c2)c2ccccc2n1
InChIKey: LFGURLXGUSIMCR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.75, ALogP 3.48, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: OGLCWGIUVQHPPS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.75, ALogP 3.48, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(Br)c2)c2ccccc2n1
InChIKey: ZTZJNHQJPOHFTM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.2, ALogP 3.59, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(Br)cc2)c2ccccc2n1
InChIKey: ZUYRRDXUXPCRBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.2, ALogP 3.59, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(F)c2)c2ccccc2n1
InChIKey: CIZJAFOBXOKLCK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.3, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: DOCKCOZPMINMNB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 264.33, ALogP 2.87, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): Nc1nc(NCC2CCCCC2)c2ccccc2n1
InChIKey: GMCWTMDSPYMOBC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 256.35, ALogP 3.2, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2ccccc12
InChIKey: SWJQPMGQDUTRLT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cccc(CNc2nc(N)c3ccccc3n2)c1
InChIKey: YRMDSZIDGQJOIX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 264.33, ALogP 3.13, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): Cc1ccc(CNc2nc(N)c3ccccc3n2)cc1
InChIKey: JVDAQSPSHGGFFC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 264.33, ALogP 3.13, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): COc1cccc(CNc2nc(N)c3ccccc3n2)c1
InChIKey: AIBHFWMPVGEKEZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 280.33, ALogP 2.83, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): COc1ccc(CNc2nc(N)c3ccccc3n2)cc1
InChIKey: CCNYNERKHKVYIR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.33, ALogP 2.83, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: QEJPKIIONVFWJK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.3, ALogP 3.84, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: KRLOZZRVYAEVDN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.3, ALogP 3.84, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(Cl)c2)nc2ccccc12
InChIKey: VUEKRNKDUCDJRE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 284.75, ALogP 3.48, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)nc2ccccc12
InChIKey: YZHYOUYICLSGPB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 284.75, ALogP 3.48, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(Br)c2)nc2ccccc12
InChIKey: KDHOJLFEJODGDE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.2, ALogP 3.59, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(Br)cc2)nc2ccccc12
InChIKey: JKLOSZBYAPVSDK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.2, ALogP 3.59, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2cccc(F)c2)nc2ccccc12
InChIKey: CVYLPLQQTZRZAH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.3, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCc2ccc(F)cc2)nc2ccccc12
InChIKey: TXRKMOZGCJZYRB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 268.3, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2ccccc12
InChIKey: LYXBXJJLGQBOGD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 264.33, ALogP 2.87, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): CCCNc1nc(N)c2ccccc2n1
InChIKey: RCPDYAGBGLXIFC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 202.26, ALogP 2.03, HBA 4, HBD 2, PSA 63.83, QED 0.8
Compound (SMILES): CC(C)Nc1nc(N)c2ccccc2n1
InChIKey: VRFCONWHPWVVSH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 202.26, ALogP 2.03, HBA 4, HBD 2, PSA 63.83, QED 0.78
Compound (SMILES): Nc1nc(NCC2CCCCC2)nc2ccccc12
InChIKey: AKFFBPHGLBMZNQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 256.35, ALogP 3.2, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): C=CC(=O)NCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIKey: ZRUKPUSUZXGTPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 471.57, ALogP 2.51, HBA 9, HBD 2, PSA 119.78, QED 0.4
Compound (SMILES): C=CC(=O)NCCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIKey: AZZKJMUTEWPEPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.6, ALogP 2.9, HBA 9, HBD 2, PSA 119.78, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: OGPNYMLUGVWOAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.61, ALogP 4.32, HBA 9, HBD 2, PSA 119.78, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YJEGLWNTKMTBGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.6, ALogP 4.15, HBA 9, HBD 2, PSA 119.78, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(F)c(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: PFNPEPRNIXDOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.6, ALogP 4.46, HBA 9, HBD 2, PSA 119.78, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1F
InChIKey: BQTKEKJEPAKLCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.6, ALogP 4.46, HBA 9, HBD 2, PSA 119.78, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)ccc1OC
InChIKey: KRWMYQAXGQFDBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 549.64, ALogP 4.33, HBA 10, HBD 2, PSA 129.01, QED 0.29
Compound (SMILES): C=CC(=O)N(C)c1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: BZIOAGRFGNNRKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.64, ALogP 4.34, HBA 9, HBD 1, PSA 110.99, QED 0.32
Compound (SMILES): C=C(C)C(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: NPMNRZCWBJYEFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 533.64, ALogP 4.71, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)cc1
InChIKey: NYZWJLQCFAMHCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.61, ALogP 4.32, HBA 9, HBD 2, PSA 119.78, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1Cn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIKey: JLBPMMJOCCXZPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: USSKRCQDDVHMIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)cc1
InChIKey: QTRBWHSIUVKLOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1
InChIKey: PQXSTBFGBGZRFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.6, ALogP 3.71, HBA 10, HBD 2, PSA 132.67, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccncc32)c1
InChIKey: UKGMIRAOUDJYLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.6, ALogP 3.71, HBA 10, HBD 2, PSA 132.67, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C)c4)cnc3N)nc3ccccc32)c1
InChIKey: RXBOMLBFGCXYOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.48, ALogP 3.59, HBA 8, HBD 2, PSA 116.54, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCO)c4)cnc3N)nc3ccccc32)c1
InChIKey: KCMPEKMMIZIXJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.51, ALogP 3.05, HBA 9, HBD 3, PSA 136.77, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCOCC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: AHQYTULCADSYLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 535.61, ALogP 3.38, HBA 10, HBD 2, PSA 129.01, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: LJPDEFDDANVUMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.66, ALogP 3.3, HBA 10, HBD 2, PSA 123.02, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(CC)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YDTGVPJKAMOGRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.64, ALogP 4.71, HBA 9, HBD 2, PSA 119.78, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: VAQTZTINFQWWJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.67, ALogP 5.1, HBA 9, HBD 2, PSA 119.78, QED 0.27