lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 44620 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in presence of ATP
Measurement: IC50 = 25670 nM (pChEMBL 4.590000152587891)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 973.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin) in presence of ATP
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate
Measurement: IC50 = 17.22 nM (pChEMBL 7.760000228881836)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate
Measurement: IC50 = 178.6 nM (pChEMBL 6.75)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate
Measurement: IC50 = 653.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) in presence of ATP
Measurement: IC50 = 18580 nM (pChEMBL 4.730000019073486)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 54.94 nM (pChEMBL 7.260000228881836)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 9.96 nM (pChEMBL 8)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) in presence of ATP
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) in presence of ATP
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 135.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 749.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 2953 nM (pChEMBL 5.53000020980835)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ECK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ECK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ECK (unknown origin) in presence of ATP
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) in presence of ATP
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) in presence of ATP
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) in presence of ATP
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) in presence of ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) in presence of ATP
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) in presence of ATP
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1 (unknown origin) in presence of ATP
Measurement: IC50 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of ATP
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1 (unknown origin) in presence of ATP
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in presence of ATP
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) in presence of ATP
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41