lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.74, ALogP 3.9, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COCCOc1nc(-c2cccc(Br)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: AVTXHOKDYDZHGV-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.74, ALogP 3.9, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COCCOc1nc(-c2ccc(OC)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: YSPCBXZWFMKRFE-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.87, ALogP 3.15, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: ZLHUYECMCQPPCZ-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.84, ALogP 4.16, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: YNPCFQRRZGAJJP-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 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 454.84, ALogP 4.16, HBA 6, HBD 1, PSA 78.27, QED 0.41
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 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 = 9000 nM (pChEMBL 5.050000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight4E-BP1 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.51, ALogP 2.35, HBA 10, HBD 2, PSA 130.15, QED 0.43
Compound (SMILES): COCCOc1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: XLKPWRKCMWHZQT-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.94, ALogP 4.8, HBA 6, HBD 1, PSA 78.27, QED 0.29
Compound (SMILES): COCCOc1nc(-c2ccc(F)c(F)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: ALZJINGULZQDKO-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.82, ALogP 3.42, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COCCOc1nc(-c2ccc(OC)c(OC)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: RAQYQROXZAWZBU-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.89, ALogP 3.15, HBA 8, HBD 1, PSA 96.73, QED 0.38
Compound (SMILES): COCCOc1nc(-c2ccc(C)c(C)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: SRMRSUKHCBTPLT-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.89, ALogP 3.75, HBA 6, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): COCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: ZWXOADXDWFBCKD-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 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 430.85, ALogP 2.87, HBA 8, HBD 1, PSA 96.73, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(OCCOC)nc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: JRMNOVMWYVGOAQ-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 433.3, ALogP 4.39, HBA 6, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1
InChIKey: MJKNDQVAWMECBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect cells assessed as inhibition of GFP-labeled 4-EBP1 phosphorylation at Thr-37/46 residues incubated for 30 mins by FRET assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.47, ALogP 0.23, HBA 11, HBD 3, PSA 148.33, QED 0.53
Compound (SMILES): Cn1cnc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: OGLQNIWTBCUNNG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 312.34, ALogP 0.24, HBA 9, HBD 1, PSA 107.87, QED 0.72
Compound (SMILES): CCc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C
InChIKey: QZUIFYYZVSWWCN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.39, ALogP 0.8, HBA 9, HBD 1, PSA 107.87, QED 0.75
Compound (SMILES): Cn1c(C2CCC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: PLALPCKDJVTQID-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 366.43, ALogP 1.51, HBA 9, HBD 1, PSA 107.87, QED 0.74
Compound (SMILES): Cn1c(C2(O)COC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: WGJDAMFNIWHQCY-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 384.4, ALogP -0.54, HBA 11, HBD 2, PSA 137.33, QED 0.61
Compound (SMILES): COC1(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2C)COC1
InChIKey: LDNVLEUCPIRSSG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.43, ALogP 0.11, HBA 11, HBD 1, PSA 126.33, QED 0.65
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc3n(c2n1)CCOC3(C)C
InChIKey: BOVRFNAULGLSIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect cells assessed as inhibition of GFP-labeled 4-EBP1 phosphorylation at Thr-37/46 residues incubated for 30 mins by FRET assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect cells assessed as inhibition of GFP-labeled 4-EBP1 phosphorylation at Thr-37/46 residues incubated for 30 mins by FRET assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): Cc1n[nH]c(C)c1-c1c(-c2cccc(OC(C)C)c2)n(CCC(=O)O)c2ccc(C3CC3)cc12
InChIKey: YBEJGNSQZJLYDL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to His-tagged human recombinant FABP4 expressed in Escherichia coli BL21 (DE3) by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.57, ALogP 6.45, HBA 4, HBD 2, PSA 80.14, QED 0.32
Compound (SMILES): COc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12
InChIKey: XQDGPJKJSHQJFB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to His-tagged human recombinant FABP4 expressed in Escherichia coli BL21 (DE3) by fluorescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 5.73, HBA 4, HBD 1, PSA 64.35, QED 0.42
Compound (SMILES): O=C(O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C3CC3)ccc21
InChIKey: VTCPSZSCIMRYND-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to His-tagged human recombinant FABP4 expressed in Escherichia coli BL21 (DE3) by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.47, ALogP 6.33, HBA 2, HBD 1, PSA 42.23, QED 0.42
Compound (SMILES): CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCC(=O)O
InChIKey: YAJBDYJTEMAQBU-SXGWCWSVSA-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 fluorescence spectroscopy
Measurement: Kd = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.3, ALogP 4.64, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: OBGIRQUECFHUEY-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Binding affinity to TMR-labeled Dvl-1 PDZ domain (unknown origin) expressed in Escherichia coli by fluorescence spectroscopy
Measurement: Kd = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 374.4, ALogP 3.82, HBA 3, HBD 3, PSA 95.5, QED 0.61
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 ITD mutant (unknown origin) in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 D835Y 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 = 4 nM (pChEMBL 8.399999618530273)
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 D835Y 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 = 96 nM (pChEMBL 7.019999980926514)
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 D835Y 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 = 40 nM (pChEMBL 7.400000095367432)
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 D835Y 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 = 62 nM (pChEMBL 7.210000038146973)
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 D835Y 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 = 83 nM (pChEMBL 7.079999923706055)
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 D835Y 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 = 26 nM (pChEMBL 7.579999923706055)
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 D835Y 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 = 430 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 D835Y 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 = 31 nM (pChEMBL 7.510000228881836)
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 D835Y 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 = 96 nM (pChEMBL 7.019999980926514)
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 D835Y 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 = 114 nM (pChEMBL 6.940000057220459)
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 D835Y 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 = 365 nM (pChEMBL 6.440000057220459)
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 D835Y 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 = 5815 nM (pChEMBL 5.239999771118164)
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 D835Y 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 = 692 nM (pChEMBL 6.159999847412109)
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 D835Y 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 = 502 nM (pChEMBL 6.300000190734863)
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 D835Y 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 = 946 nM (pChEMBL 6.019999980926514)
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 D835Y 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 = 126 nM (pChEMBL 6.900000095367432)
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 D835Y 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 = 34 nM (pChEMBL 7.46999979019165)
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 D835Y 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 = 1526 nM (pChEMBL 5.820000171661377)
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 D835Y 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 = 3166 nM (pChEMBL 5.5)
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 D835Y 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 = 6 nM (pChEMBL 8.220000267028809)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) preincubated for 20 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay
Measurement: IC50 = 15828 nM (pChEMBL 4.800000190734863)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 42 (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)nc3ccccc23)cc1
InChIKey: SDRBQSAWEVXDHW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 42 (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): COc1cccc(CNc2nc(N)nc3ccccc23)c1
InChIKey: DZJZBVUZAJBJOQ-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 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 280.33, ALogP 2.83, HBA 5, HBD 2, PSA 73.06, QED 0.77
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 42 (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): 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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
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 42 (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)c2ccccc2n1
InChIKey: DOCKCOZPMINMNB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 42 (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 2.87, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): CCCNc1nc(N)nc2ccccc12
InChIKey: TYVQBAPMBDXRNT-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 202.26, ALogP 2.03, HBA 4, HBD 2, PSA 63.83, QED 0.8
Compound (SMILES): CC(C)Nc1nc(N)nc2ccccc12
InChIKey: XCPWBBXMBWUWLN-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 202.26, ALogP 2.03, HBA 4, HBD 2, PSA 63.83, QED 0.78
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 42 (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): 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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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 42 (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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
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 42 (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 42 (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): 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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 42 (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 42 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
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 42 (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 42 (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 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 42 (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 42 (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 42 (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 recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
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 wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3