lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)n2)cc1
InChIKey: GGFPCEWQWCMOMX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.45, ALogP 6.61, HBA 5, HBD 2, PSA 85.37, QED 0.32
Compound (SMILES): COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cc1
InChIKey: LTTAHJWMYYUXHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.51, ALogP 5.87, HBA 7, HBD 2, PSA 111.4, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)cc1
InChIKey: OOCIUHPXHKDTIL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 430.53, ALogP 6.76, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Oc2cncc(-c3ccsc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: DJCJLXJLJQLJCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.45, ALogP 6.66, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)no1
InChIKey: SOLRFWOVULTERW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.51, ALogP 5.93, HBA 7, HBD 2, PSA 102.17, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(S(C)(=O)=O)cc4)n3)c2)cc1
InChIKey: JXFUETSWGQSIAJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 502.6, ALogP 6.11, HBA 6, HBD 2, PSA 110.28, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)n2)cc1
InChIKey: BDCFBCKBVKPNMH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 528.51, ALogP 6, HBA 6, HBD 2, PSA 110.28, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(S(C)(=O)=O)cc4)n3)c2)no1
InChIKey: MAGVRNDWTTZRHB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 507.57, ALogP 5.27, HBA 8, HBD 2, PSA 136.31, QED 0.36
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2cncc(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: AEQJHILNCVDPBZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 520.62, ALogP 5.01, HBA 8, HBD 2, PSA 128.1, QED 0.37
Compound (SMILES): Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)n2)cn1
InChIKey: DECBHRUYLCLGGD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.41, ALogP 5.33, HBA 6, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cn1
InChIKey: DJYWRQSMWCFDQX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.47, ALogP 4.6, HBA 8, HBD 2, PSA 119.99, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(F)cc4)n3)c2)no1
InChIKey: SRQQRYTWWRXHKL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.47, ALogP 6, HBA 6, HBD 2, PSA 102.17, QED 0.39
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)n2)cn1
InChIKey: OSDSLNBKGDENNX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.47, ALogP 4.47, HBA 7, HBD 2, PSA 110.76, QED 0.51
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1
InChIKey: NIFOBCJOHDKDIO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.52, ALogP 4.22, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Clc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: ZGYNHFQKPDQJBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain incubated for 90 mins using fluorescent 5-FAM-Ahx-KKRNRRLSVA-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.91, ALogP 4.6, HBA 4, HBD 2, PSA 58.53, QED 0.53
Compound (SMILES): O=C(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: UIBDEIGYCMBVOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain incubated for 90 mins using fluorescent 5-FAM-Ahx-KKRNRRLSVA-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.89, ALogP 4.24, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): Clc1ccccc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: FPENQVXQIUJGIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain incubated for 90 mins using fluorescent 5-FAM-Ahx-KKRNRRLSVA-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.88, ALogP 4.67, HBA 4, HBD 2, PSA 58.53, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: RBILTCANHJYJDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain incubated for 90 mins using fluorescent 5-FAM-Ahx-KKRNRRLSVA-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.84, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: KQGMUUYYFGZQDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.44, ALogP 3.58, HBA 5, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: CYBQVRXXIUXCHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.47, ALogP 3.89, HBA 5, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): O=C(c1ccccc1F)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: AVBHAEAKXMFDFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.43, ALogP 3.72, HBA 5, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): N#Cc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: XTBHQOFIMLVUIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.45, ALogP 3.45, HBA 6, HBD 2, PSA 99.39, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: JWIKJMNJZBWYTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.47, ALogP 3.59, HBA 6, HBD 2, PSA 84.83, QED 0.5
Compound (SMILES): O=C(c1cccc(Cl)c1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: WQKUSPIXIQAONS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.89, ALogP 4.24, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: AJHFOGJCDKOZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.89, ALogP 4.24, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): O=C(c1ccc(CO)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: WJRJVWODJIJPTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.47, ALogP 3.07, HBA 6, HBD 3, PSA 95.83, QED 0.45
Compound (SMILES): O=C(c1ccc(COc2ccccc2)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: AHCUZFSXUJVVCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.57, ALogP 5.16, HBA 6, HBD 2, PSA 84.83, QED 0.32
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: NFQOHAZHLGREAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.92, ALogP 4.54, HBA 5, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=C(c1cc(CO)ccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: RHZPBNHUNKAZOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.92, ALogP 3.73, HBA 6, HBD 3, PSA 95.83, QED 0.42
Compound (SMILES): N#Cc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: RHUNVKDQHRRINU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.9, ALogP 4.11, HBA 6, HBD 2, PSA 99.39, QED 0.47
Compound (SMILES): O=C(c1ccc(F)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: AQSFORPPQYDEMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.88, ALogP 4.37, HBA 5, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: XPRBQHYGBQLJPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 440.33, ALogP 4.89, HBA 5, HBD 2, PSA 75.6, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIKey: ZVLBZKCPVGAIDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.9, ALogP 4.11, HBA 6, HBD 2, PSA 99.39, QED 0.47
Compound (SMILES): NC(=O)c1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIKey: ZRLGRLKEULDQNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.91, ALogP 3.33, HBA 6, HBD 3, PSA 118.69, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIKey: IJWZHPQMDARGAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.98, ALogP 3.64, HBA 7, HBD 2, PSA 109.74, QED 0.42
Compound (SMILES): O=C(c1ccc(CO)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: RTPZFHYRWPLORR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.92, ALogP 3.73, HBA 6, HBD 3, PSA 95.83, QED 0.42
Compound (SMILES): COCc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1
InChIKey: ZERPGXMMUNAELZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.94, ALogP 4.38, HBA 6, HBD 2, PSA 84.83, QED 0.43
Compound (SMILES): O=C(c1ccc(COc2ccccc2)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: KYIWCGBICYODPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.01, ALogP 5.81, HBA 6, HBD 2, PSA 84.83, QED 0.27
Compound (SMILES): CN1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1
InChIKey: RNUSQJPABDFZQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.94, ALogP 4.07, HBA 6, HBD 2, PSA 87.04, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1
InChIKey: ZTABOYRFNXBMEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.95, ALogP 3.99, HBA 6, HBD 2, PSA 104.11, QED 0.42
Compound (SMILES): COc1c(-c2cnc3[nH]cc(C(=O)c4ccc(CO)cc4Cl)c3c2)cnn1C
InChIKey: RYCCEJFMPINKHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.83, ALogP 3.35, HBA 6, HBD 2, PSA 93.03, QED 0.5
Compound (SMILES): COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4ccccc4)cc3Cl)c2c1
InChIKey: PLVWOAJTKKTTSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.93, ALogP 5.44, HBA 6, HBD 1, PSA 82.03, QED 0.32
Compound (SMILES): COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4ccccc4F)cc3Cl)c2c1
InChIKey: SZEDQVIUDYYZDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.92, ALogP 5.57, HBA 6, HBD 1, PSA 82.03, QED 0.3
Compound (SMILES): COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4ccccn4)cc3Cl)c2c1
InChIKey: DLPXGJYWIQSIOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.92, ALogP 4.83, HBA 7, HBD 1, PSA 94.92, QED 0.34
Compound (SMILES): COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4cccnc4)cc3Cl)c2c1
InChIKey: HVSVERGUSJAVSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.92, ALogP 4.83, HBA 7, HBD 1, PSA 94.92, QED 0.34
Compound (SMILES): COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(CCO)cc3Cl)c2c1
InChIKey: JBKAGOBFGDHBNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.86, ALogP 3.39, HBA 6, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3cc(CCO)ccc3Cl)c2c1
InChIKey: YNRKCDBURYJRQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.86, ALogP 3.39, HBA 6, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): CN1Cc2ccc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)cc2C1
InChIKey: GYOYJIDGMCNEHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.87, ALogP 5.06, HBA 3, HBD 1, PSA 48.99, QED 0.5
Compound (SMILES): CN1CCc2ccc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)cc2C1
InChIKey: GTSQIGNGTWZBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 401.9, ALogP 5.1, HBA 3, HBD 1, PSA 48.99, QED 0.49
Compound (SMILES): Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCCNCC1
InChIKey: KETAPAGKHJIKAN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: ADLODFKELCDENP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.63, ALogP 5.05, HBA 8, HBD 3, PSA 98.31, QED 0.34
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCC(N)CC2)n1
InChIKey: VFXYUDAAKURMHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.63, ALogP 5.22, HBA 8, HBD 4, PSA 121.09, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)s3)nc(C)n2)CC1
InChIKey: GYQLUHTWPIEBEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 549.1, ALogP 6.09, HBA 8, HBD 3, PSA 98.31, QED 0.26
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)s2)cc(N2CCNCC2)n1
InChIKey: SSDXFFVYCHJSHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.05, ALogP 5.36, HBA 8, HBD 4, PSA 107.1, QED 0.27
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: GKJQWSMDZOJDIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.61, ALogP 4.34, HBA 10, HBD 3, PSA 124.34, QED 0.35
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
InChIKey: ZJXBNNBYIKZSJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.64, ALogP 4.6, HBA 10, HBD 3, PSA 124.34, QED 0.32
Compound (SMILES): CCCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
InChIKey: QQHUJDHUHXTNQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.69, ALogP 5.38, HBA 10, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD D835Y mutant (unknown origin) phosphorylation expressed in HEK293T cells preincubated for 1 hr followed by FLT3 ligand addition for 5 mins by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1
InChIKey: DUHSHOMFAWSMPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.61, ALogP 4.38, HBA 10, HBD 4, PSA 147.12, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5cc(C6CC6)on5)cc4)s3)nc(C)n2)CC1
InChIKey: GCPZPTPTTRYEEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 545.67, ALogP 5.3, HBA 10, HBD 3, PSA 124.34, QED 0.27
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: ZFPXSZDEOYAFBZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 535.7, ALogP 4.59, HBA 9, HBD 2, PSA 103.35, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)OCc5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: KUYVQTSLRTWYEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.67, ALogP 5.54, HBA 9, HBD 2, PSA 95.51, QED 0.31
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: BLHRYSFUVASEBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.64, ALogP 5.05, HBA 8, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cnc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)s3)cc2)no1
InChIKey: BRQRIWCNAPETPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.63, ALogP 4.71, HBA 9, HBD 3, PSA 130.85, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)no1
InChIKey: XCBFEZRMLYPSFY-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.22, ALogP 4.45, HBA 6, HBD 1, PSA 91.28, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIKey: AASAPGKFLXGPST-UVHMKAGCSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.32, ALogP 5.18, HBA 6, HBD 1, PSA 91.28, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)no1
InChIKey: BLKCQUPCZOQOOA-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.77, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)cc(Cl)c2)no1
InChIKey: AJULDISTXQVFCV-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 348.77, ALogP 3.94, HBA 6, HBD 1, PSA 91.28, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(F)c(Cl)c2)no1
InChIKey: HYODIGAQEZHAJQ-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 348.77, ALogP 3.94, HBA 6, HBD 1, PSA 91.28, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)no1
InChIKey: GNSACRRBGXMPII-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 398.77, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)c(Cl)c2)no1
InChIKey: KXGWGWPOHUROGS-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.77, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)c(Cl)c(Cl)c2)no1
InChIKey: BVFFSUDSERHSKS-WSDLNYQXSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.67, ALogP 5.11, HBA 6, HBD 1, PSA 91.28, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)c(F)c(F)c2)no1
InChIKey: SEZMJSSKKCJMPI-WSDLNYQXSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.3, ALogP 3.56, HBA 6, HBD 1, PSA 91.28, QED 0.39
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCC(C(C)(C)C)CC2)C(=O)C1=O
InChIKey: JIELZJLPGICKLQ-QNTZKYAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 743.99, ALogP 4.74, HBA 7, HBD 3, PSA 133.73, QED 0.25
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: ZLLUKOYZOWEAAX-IMQYSQPFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 739.96, ALogP 4.1, HBA 7, HBD 3, PSA 133.73, QED 0.26
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O
InChIKey: UVUQQKAHEHBGSC-YRCZKMHPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 687.88, ALogP 3.46, HBA 7, HBD 3, PSA 133.73, QED 0.27
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCC2)C(=O)C1=O
InChIKey: GMNBJLPEGPVJPY-ORYMTKCHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.83, ALogP 2.68, HBA 7, HBD 3, PSA 133.73, QED 0.28
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC(CC)c2ccccc2)C(=O)C1=O
InChIKey: FZUNFUBTNGTNHB-TZYWOTFASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 723.92, ALogP 4.08, HBA 7, HBD 3, PSA 133.73, QED 0.2
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: LTJNQSQTVHCHJA-MDPQSTDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 753.98, ALogP 4.49, HBA 7, HBD 3, PSA 133.73, QED 0.24
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O
InChIKey: YDWPLDCELAEATF-YDPTYEFTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 673.86, ALogP 3.07, HBA 7, HBD 3, PSA 133.73, QED 0.28
Compound (SMILES): Cl.OC[C@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-YDALLXLXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-UTONKHPSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-PKKHVXKMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-KATIXKQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-CSDGMEMJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-WYUVZMMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.NC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FDKMWPCRMXOEIV-NINOIYOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 289.16, ALogP 1.76, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): CNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: JJVNHIVTHFANPP-KATIXKQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.19, ALogP 2.02, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: BXQHWNKKHXHIDQ-HTKOBJQYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.22, ALogP 2.36, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: ITALTGDRMWXEDY-UOUQJYNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.22, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: VZFSSAZWIAREQM-YLCXCWDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.24, ALogP 2.8, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: YYOKDTWKQIVDFK-XCBLFTOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.76, ALogP 1.89, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: YQVZJLGBHWQCGT-UOUQJYNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.76, ALogP 1.89, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1.Cl
InChIKey: BYHRMOSVXQWMGN-SLHAJLBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.8, ALogP 2.06, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1.Cl
InChIKey: FMBFPKABXNIGRK-SLHAJLBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.8, ALogP 2.06, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: FZBLZWMNFPJGGN-SZPBEECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 825.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 621.9, ALogP 4.61, HBA 9, HBD 3, PSA 129.62, QED 0.24