lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(=O)O)c5)CC4)cc3)oc12
InChIKey: RYTYJVJMEIMRPP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.54, ALogP 4.13, HBA 7, HBD 2, PSA 122.7, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)cc1
InChIKey: PKQUGTKFTGGHAL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 523.59, ALogP 4.61, HBA 8, HBD 1, PSA 111.7, QED 0.35
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(=O)O)cc5)CC4)cc3)oc12
InChIKey: FHJXGLRTEVEXIP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 9164 nM (pChEMBL 5.039999961853027)
Descriptors: MW 495.54, ALogP 4.13, HBA 7, HBD 2, PSA 122.7, QED 0.41
Compound (SMILES): c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: HXMZLDUBSSPQIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 4.1, HBA 1, HBD 0, PSA 13.14, QED 0.57
Compound (SMILES): Cc1cc(CN2CCCC2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: AXPYHUHWSHJTCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.32, ALogP 4.37, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): Cc1cc(CN2CCC(C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)O
InChIKey: NQYTVFWRKWTMJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.32, ALogP 4.23, HBA 4, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: MRCUMHGGUAFXSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.37, ALogP 5.46, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2cc(Cl)ccc2Cl)ccc1OCC(=O)O
InChIKey: ZHCGQNNAVSUJQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.37, ALogP 5.46, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)O
InChIKey: HEIDRJCIGVPEET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.92, ALogP 4.81, HBA 4, HBD 2, PSA 78.87, QED 0.54
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccccc2)ccc1OCC(=O)O
InChIKey: BAKWHMVZRMLABP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 416.48, ALogP 4.15, HBA 4, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)O)ccc1OCC(=O)O
InChIKey: FTRRTRJWEPYIES-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.36, ALogP 2.6, HBA 4, HBD 2, PSA 87.07, QED 0.84
Compound (SMILES): Cc1cc(CN2CCc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: KRPUFNAIBFHUHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.39, ALogP 5.5, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2Cc3ncccc3CC2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: PBIHBBYSEGJODA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.38, ALogP 4.73, HBA 5, HBD 2, PSA 91.76, QED 0.49
Compound (SMILES): Cc1cc(CN2Cc3cccnc3CC2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: VVAMVPWLMUAPRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.38, ALogP 4.73, HBA 5, HBD 2, PSA 91.76, QED 0.49
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(Br)cnn12
InChIKey: IWYINOFYXWFKAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 296.17, ALogP 1.54, HBA 5, HBD 2, PSA 68.24, QED 0.84
Compound (SMILES): Cn1cc(-c2cnn3c(N)cc(C4CCCNC4)nc23)cn1
InChIKey: XSORFODKYDJTGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.37, ALogP 1.18, HBA 7, HBD 2, PSA 86.06, QED 0.74
Compound (SMILES): Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)sn1
InChIKey: GZPYWHILDNLCNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.51, ALogP 3.11, HBA 9, HBD 2, PSA 84.96, QED 0.55
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1
InChIKey: VQDGPUBPVHUDCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.81, ALogP 1.83, HBA 7, HBD 2, PSA 86.06, QED 0.75
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(I)c(C4CCCNC4)nc23)cn1
InChIKey: LOBUSPDXAWDXGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.26, ALogP 1.78, HBA 7, HBD 2, PSA 86.06, QED 0.61
Compound (SMILES): CCc1c(C2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N
InChIKey: RHINICGPJGFCOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 325.42, ALogP 1.74, HBA 7, HBD 2, PSA 86.06, QED 0.77
Compound (SMILES): CC#Cc1c(C2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N
InChIKey: USJSFMYGTKDXFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 335.42, ALogP 1.55, HBA 7, HBD 2, PSA 86.06, QED 0.69
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(C4CC4)c(C4CCCNC4)nc23)cn1
InChIKey: SRYUEFQETIIMNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.43, ALogP 2.06, HBA 7, HBD 2, PSA 86.06, QED 0.76
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(CCO)c(C4CCCNC4)nc23)cn1
InChIKey: UDYXTWRJETXAKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.42, ALogP 0.71, HBA 8, HBD 3, PSA 106.29, QED 0.65
Compound (SMILES): COC/C=C/c1c(C2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N
InChIKey: ZPUKTVUQNMJSQA-GQCTYLIASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.46, ALogP 1.84, HBA 8, HBD 2, PSA 95.29, QED 0.71
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(C#N)c(C4CCCNC4)nc23)cn1
InChIKey: UROMDDLMUKVOTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.38, ALogP 1.05, HBA 8, HBD 2, PSA 109.85, QED 0.73
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccccc4)c(C4CCCNC4)nc23)cn1
InChIKey: BPTHRKUALRLORQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 373.46, ALogP 2.85, HBA 7, HBD 2, PSA 86.06, QED 0.58
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4cccs4)c(C4CCCNC4)nc23)cn1
InChIKey: HWVNKNIQOWTEQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.49, ALogP 2.91, HBA 8, HBD 2, PSA 86.06, QED 0.57
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccsc4)c(C4CCCNC4)nc23)cn1
InChIKey: MIMVFNINRFTKFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.49, ALogP 2.91, HBA 8, HBD 2, PSA 86.06, QED 0.57
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccoc4)c(C4CCCNC4)nc23)cn1
InChIKey: DEEUOJAGGBEVHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.43, ALogP 2.44, HBA 8, HBD 2, PSA 99.2, QED 0.58
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4cccnc4)c(C4CCCNC4)nc23)cn1
InChIKey: OLCVXDZESSBELS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.45, ALogP 2.24, HBA 8, HBD 2, PSA 98.95, QED 0.57
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccncc4)c(C4CCCNC4)nc23)cn1
InChIKey: JZUAYXXMLDWSQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.45, ALogP 2.24, HBA 8, HBD 2, PSA 98.95, QED 0.57
Compound (SMILES): Cn1cc(-c2c(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn3c2N)cn1
InChIKey: YFEPLUNLXCECDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.46, ALogP 1.58, HBA 9, HBD 2, PSA 103.88, QED 0.56
Compound (SMILES): Nc1c(Br)c(C2CCCNC2)nc2c(-c3cccnc3)cnn12
InChIKey: WAORXCNOCDHNFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.26, ALogP 2.6, HBA 6, HBD 2, PSA 81.13, QED 0.72
Compound (SMILES): Nc1c(Br)c(C2CCCNC2)nc2c(-c3ccoc3)cnn12
InChIKey: UUXLORHYMYNKFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.23, ALogP 2.8, HBA 6, HBD 2, PSA 81.38, QED 0.73
Compound (SMILES): Cc1ncc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)s1
InChIKey: UHWJFOMTKXVUFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.31, ALogP 2.97, HBA 7, HBD 2, PSA 81.13, QED 0.7
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(-c4cccnc4)nc23)cn1
InChIKey: HIVMHIQACKWODA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.21, ALogP 2.54, HBA 7, HBD 1, PSA 86.92, QED 0.59
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCCN4)nc23)cn1
InChIKey: RZDXMYMNGFKQLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.26, ALogP 2.29, HBA 7, HBD 2, PSA 86.06, QED 0.72
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C4CCNCC4)nc23)cn1
InChIKey: NEALKBLXTUUQMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C4CNCCO4)nc23)cn1
InChIKey: IAWHQRAHQNMAIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.23, ALogP 1.14, HBA 8, HBD 2, PSA 95.29, QED 0.69
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C4CNCCS4)nc23)cn1
InChIKey: MGCHCKUUSGHSES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.3, ALogP 1.85, HBA 8, HBD 2, PSA 86.06, QED 0.69
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C4CCNC4)nc23)cn1
InChIKey: JGWJRPGWLZPBIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.24, ALogP 1.55, HBA 7, HBD 2, PSA 86.06, QED 0.72
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(CCN)nc23)cn1
InChIKey: CDSFDYJYGXSDLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 336.2, ALogP 0.98, HBA 7, HBD 2, PSA 100.05, QED 0.74
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(CC4CCNCC4)nc23)cn1
InChIKey: XGHLVURXUCRLJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.29, ALogP 2.02, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(CC4CCNC4)nc23)cn1
InChIKey: HQOHRPYSMVYMPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.26, ALogP 1.63, HBA 7, HBD 2, PSA 86.06, QED 0.73
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(CC4CCCNC4)nc23)cn1
InChIKey: KGHAUCVQULTIQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.29, ALogP 2.02, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c(C[C@H]4CCC[C@@H](N)C4)nc23)cn1
InChIKey: WFPIRVVONIIHDU-CMPLNLGQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.32, ALogP 2.53, HBA 7, HBD 2, PSA 100.05, QED 0.7
Compound (SMILES): Nc1cc(C2CCCNC2)nc2ccnn12
InChIKey: AQRYULCAPDCBPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 217.28, ALogP 0.78, HBA 5, HBD 2, PSA 68.24, QED 0.74
Compound (SMILES): CC#Cc1cnn2c(N)cc(C3CCCNC3)nc12
InChIKey: INYWDKXOTYZOJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 255.32, ALogP 1.15, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): CCOC(=O)c1cnn2c(N)cc(C3CCCNC3)nc12
InChIKey: XEXLRNFSGHNKIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.34, ALogP 0.96, HBA 7, HBD 2, PSA 94.54, QED 0.82
Compound (SMILES): N#Cc1cnn2c(N)cc(C3CCCNC3)nc12
InChIKey: UNHFGWSVFBRTHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 242.29, ALogP 0.65, HBA 6, HBD 2, PSA 92.03, QED 0.77
Compound (SMILES): CCc1cnn2c(N)cc(C3CCCNC3)nc12
InChIKey: WBFNTXRPIPRJPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 245.33, ALogP 1.34, HBA 5, HBD 2, PSA 68.24, QED 0.84
Compound (SMILES): C/C=C/c1cnn2c(N)cc(C3CCCNC3)nc12
InChIKey: VXDPFMYYPUZIQV-DUXPYHPUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 257.34, ALogP 1.81, HBA 5, HBD 2, PSA 68.24, QED 0.86
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3ccccc3)cnn12
InChIKey: PKMHWWNKFMBGBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.37, ALogP 2.45, HBA 5, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3cccc(O)c3)cnn12
InChIKey: RWSPFDBBGIBPIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 309.37, ALogP 2.15, HBA 6, HBD 3, PSA 88.47, QED 0.67
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3cncnc3)cnn12
InChIKey: UXLWOACIMMCNEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.35, ALogP 1.24, HBA 7, HBD 2, PSA 94.02, QED 0.74
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3cnccn3)cnn12
InChIKey: KJJXUSPVQCUSJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.35, ALogP 1.24, HBA 7, HBD 2, PSA 94.02, QED 0.74
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3cccnc3)cnn12
InChIKey: KKFDWLKKEGHTIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 294.36, ALogP 1.84, HBA 6, HBD 2, PSA 81.13, QED 0.75
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3ccsc3)cnn12
InChIKey: VVTMRBUGTGXKQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.4, ALogP 2.51, HBA 6, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3cccs3)cnn12
InChIKey: WFRTXTYEVNAMFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.4, ALogP 2.51, HBA 6, HBD 2, PSA 68.24, QED 0.76
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3ccoc3)cnn12
InChIKey: RHSKGYLLXUHXJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 283.33, ALogP 2.04, HBA 6, HBD 2, PSA 81.38, QED 0.75
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3ccn[nH]3)cnn12
InChIKey: JYPSAJDXOBBYFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.34, ALogP 1.17, HBA 6, HBD 3, PSA 96.92, QED 0.66
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3cscn3)cnn12
InChIKey: IOQATKGSQKOVAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.39, ALogP 1.9, HBA 7, HBD 2, PSA 81.13, QED 0.76
Compound (SMILES): Nc1cc(C2CCCNC2)nc2c(-c3ccns3)cnn12
InChIKey: NFISLTSSEJDGDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.39, ALogP 1.9, HBA 7, HBD 2, PSA 81.13, QED 0.76
Compound (SMILES): CNc1cc(C2CCCNC2)nc2c(-c3cnn(C)c3)cnn12
InChIKey: ODXZNDXFOXLWQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.39, ALogP 1.64, HBA 7, HBD 2, PSA 72.07, QED 0.77
Compound (SMILES): CCNc1cc(C2CCCNC2)nc2c(-c3cnn(C)c3)cnn12
InChIKey: XZMAQRXTUAMTRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.42, ALogP 2.03, HBA 7, HBD 2, PSA 72.07, QED 0.77
Compound (SMILES): Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCNC4)nc23)cn1
InChIKey: YFUPVKKUYMTHFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.51, ALogP 3.34, HBA 7, HBD 2, PSA 72.07, QED 0.73
Compound (SMILES): Cn1cc(-c2cnn3c(NC(C)(C)C)cc(C4CCCNC4)nc23)cn1
InChIKey: QOXFISGIIGUASU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.47, ALogP 2.81, HBA 7, HBD 2, PSA 72.07, QED 0.76
Compound (SMILES): Cn1cc(-c2cnn3c(NC4CCNCC4)cc(C4CCCNC4)nc23)cn1
InChIKey: MKSZLOKCNWPUEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.5, ALogP 1.76, HBA 8, HBD 3, PSA 84.1, QED 0.64
Compound (SMILES): Cn1cc(-c2cnn3c(NCc4ccccc4)cc(C4CCCNC4)nc23)cn1
InChIKey: YXNNEFRRFMSNCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.49, ALogP 3.21, HBA 7, HBD 2, PSA 72.07, QED 0.55
Compound (SMILES): Cn1cc(-c2cnn3c(NCCO)cc(C4CCCNC4)nc23)cn1
InChIKey: AJHKGIAMVILSQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 341.42, ALogP 1, HBA 8, HBD 3, PSA 92.3, QED 0.64
Compound (SMILES): Cn1cc(-c2cnn3c(NCc4cccnc4)cc(C4CCCNC4)nc23)cn1
InChIKey: PYMKGEWOFSUSQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.48, ALogP 2.6, HBA 8, HBD 2, PSA 84.96, QED 0.55
Compound (SMILES): Cn1cc(-c2cnn3c(Nc4ccccc4)cc(C4CCCNC4)nc23)cn1
InChIKey: IMPQUAJLAYEKCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.46, ALogP 3.34, HBA 7, HBD 2, PSA 72.07, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)cc1
InChIKey: VISPRZALIOPZFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 445.53, ALogP 3.52, HBA 9, HBD 2, PSA 98.37, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: ISUQWNITGXDZNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: ALCSZUCTAIXDEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3725 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.46, ALogP 3.25, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: DXQKMYKLTXOZRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.23, ALogP 2.74, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: CJIPQHVFRDXPJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZMDKHQWLSPTWTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.33, ALogP 4.02, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WXDHZIGHLOGJRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QDFITLNSSXUDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LQPSERXJEQNKFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5005 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KCFQSKKKOAPUSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.44, ALogP 3.32, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BTFPBKCBDXRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 363.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOPWNPLEMMFOAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 403.55, ALogP 4.88, HBA 3, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JRBZWDBVXZBLDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HOUIRAFTHIMUSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CRQQPSLXCGIHPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.43, ALogP 3.77, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: LRMYTINNXLFYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 367.43, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: KIFIQTLIAHXLTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: JLVXVGKKCQUJOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 379.44, ALogP 3.55, HBA 3, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SPEYBQKWONGMOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1765 nM (pChEMBL 5.75)
Descriptors: MW 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: NRHYNEFJUMPQKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.4, ALogP 2.47, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: APFIGEZLZRKKKP-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 567.61, ALogP 4.54, HBA 6, HBD 4, PSA 108.72, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCC2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PYXSQEBHAOBWDL-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.62, ALogP 6.03, HBA 5, HBD 4, PSA 105.48, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(-c3ccc(C4CC4)cc3)cc2)cc1
InChIKey: XWIGQKXPVMJLRO-AUEPDCJTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.81, ALogP 7.22, HBA 5, HBD 4, PSA 99.49, QED 0.1
Compound (SMILES): CN(C)c1ccc(C#CC(=O)c2ccc(I)cc2)cc1
InChIKey: HESCKZRKOOSLOB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.21, ALogP 3.59, HBA 2, HBD 0, PSA 20.31, QED 0.45
Compound (SMILES): CN(C)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIKey: OJLRUEDATLSQLG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 267.3, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): COc1ccc(C#CC(=O)c2ccc(I)cc2)cc1
InChIKey: MPTIQUNFVJAESZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 362.17, ALogP 3.53, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(C#Cc1ccc(O)cc1)c1ccc(I)cc1
InChIKey: FHTHLOGQBSIJHT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting
Measurement: Ki = 325.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 348.14, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: GYWUGKYGQVCSEZ-ZCHVARTASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 641.76, ALogP 5.71, HBA 11, HBD 0, PSA 111.22, QED 0.2
Compound (SMILES): COc1cc(CCC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: JXCYICKXOWATCA-HDDLTCNGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 643.77, ALogP 5.63, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1cc(CCC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: JXCYICKXOWATCA-DUOCIXOMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 643.77, ALogP 5.63, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1cc(CCC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: JXCYICKXOWATCA-PVCJUVKBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 643.77, ALogP 5.63, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1cc(CCC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: JXCYICKXOWATCA-VWDNVJOOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 643.77, ALogP 5.63, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: TUDPGFIDCKVNGY-HDDLTCNGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 639.74, ALogP 5.04, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: TUDPGFIDCKVNGY-DUOCIXOMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 639.74, ALogP 5.04, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: TUDPGFIDCKVNGY-PVCJUVKBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 639.74, ALogP 5.04, HBA 11, HBD 0, PSA 111.22, QED 0.24