lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IZZMAJXOPBLQGS-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: MDFNWUUUTSUKTF-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IMYYKLFRDABCFV-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 511.95, ALogP 4.52, HBA 8, HBD 2, PSA 111.61, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cn[nH]c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QSVWZWFVMMFIJE-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 482.94, ALogP 3.71, HBA 8, HBD 3, PSA 127.4, QED 0.33
Compound (SMILES): [2H]c1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIKey: UUBRXVROYUUZMP-PONRZPPJSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(Cl)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: CIYIAGNLSXJOJR-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.31, ALogP 4.11, HBA 8, HBD 2, PSA 122.51, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: RCBUNIKUAXBZFY-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.31, ALogP 3.82, HBA 8, HBD 3, PSA 124.74, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: ZQJYJSACBKJFQX-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.31, ALogP 4.11, HBA 8, HBD 2, PSA 122.51, QED 0.45
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: NHVLGNWTCHLWIV-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 431.89, ALogP 3.76, HBA 8, HBD 2, PSA 122.51, QED 0.5
Compound (SMILES): Cc1ncc(Oc2ccc(Cl)cc2)c2cc(C(N)=O)sc12
InChIKey: RHIYLWIQYIFQGZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Fc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: IZRGMKQUICGMNO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 313.32, ALogP 3.41, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: SSFIJHKAGFQDEJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.32, ALogP 4.17, HBA 7, HBD 1, PSA 85.81, QED 0.57
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: RDLVYLCFTGIOIP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 320.34, ALogP 3.14, HBA 7, HBD 1, PSA 100.37, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: BACOSPUGMHOGST-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.38, ALogP 3.23, HBA 7, HBD 2, PSA 105.68, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Oc2cncc3sc(-c4nnn[nH]4)cc23)cc1
InChIKey: FPCNFWJGROIGLW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 338.35, ALogP 2.37, HBA 7, HBD 2, PSA 119.67, QED 0.59
Compound (SMILES): O=C(O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: UDRFCFLSQTXHOX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 305.74, ALogP 4.44, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): COC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: NKKXCHDYSRERQN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.77, ALogP 4.53, HBA 5, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIKey: YJVWWKZGPMVNEE-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.87, ALogP 3.18, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIKey: RAESBUOWBFJLOQ-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 450.87, ALogP 3.18, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1
InChIKey: MLLFXVBPZQUQFI-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 467.32, ALogP 3.69, HBA 9, HBD 3, PSA 148.53, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C#N)c1
InChIKey: FYLACRXGVZXOJG-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 457.89, ALogP 2.91, HBA 10, HBD 3, PSA 172.32, QED 0.42
Compound (SMILES): COc1cccc(-n2c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIKey: AAPDZIUHIRPCOU-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.9, ALogP 3.05, HBA 10, HBD 3, PSA 157.76, QED 0.4
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: VOZTVERSZGXIRN-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 500.87, ALogP 4.06, HBA 9, HBD 3, PSA 148.53, QED 0.38
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CC(F)F)c1
InChIKey: WVVQZXHHBJZKNA-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.91, ALogP 3.85, HBA 9, HBD 3, PSA 148.53, QED 0.36
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)F)c1
InChIKey: GEDSYRZYAIZIKB-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 482.88, ALogP 3.98, HBA 9, HBD 3, PSA 148.53, QED 0.39
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(C#N)cc(C#N)c1
InChIKey: PULMFPVQWXKFHS-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.9, ALogP 2.78, HBA 11, HBD 3, PSA 196.11, QED 0.39
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIKey: FMQDQTZGMGLUQP-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.33, ALogP 4.63, HBA 9, HBD 3, PSA 148.53, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: PJPVNHMJXSLHMG-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 468.86, ALogP 3.32, HBA 9, HBD 3, PSA 148.53, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: STWZZPLBNUQYFP-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 486.85, ALogP 3.46, HBA 9, HBD 3, PSA 148.53, QED 0.4
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccccc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: LCDXNXWULKJWML-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.41, ALogP 2.66, HBA 9, HBD 3, PSA 148.53, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: GCPDASDQILCVJP-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCC(F)C1
InChIKey: KVRNISQFMUMEHW-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.46, ALogP 3.96, HBA 7, HBD 2, PSA 79.74, QED 0.59
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1C(F)(F)F
InChIKey: KWFXBXZQNRPEJM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.46, ALogP 4.94, HBA 7, HBD 2, PSA 79.74, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1C(F)(F)F
InChIKey: GITWBPKQKQFIAW-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.49, ALogP 5.33, HBA 7, HBD 2, PSA 79.74, QED 0.32
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1cccnc1
InChIKey: MDRBDKPJHLBNHX-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.42, ALogP 4.51, HBA 7, HBD 2, PSA 89.39, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1nccn1C
InChIKey: XRMQFDSCUPACJQ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 3.85, HBA 8, HBD 2, PSA 94.32, QED 0.5
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1noc(C)n1
InChIKey: RDOXFGHLLUYIIL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 411.39, ALogP 3.81, HBA 9, HBD 2, PSA 115.42, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCN(C)CC1
InChIKey: YOVYFHXSBABVKY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.49, ALogP 4.26, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCCO1
InChIKey: YPSQQALJBJERNM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.42, ALogP 4.09, HBA 7, HBD 2, PSA 85.73, QED 0.65
Compound (SMILES): COCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: JBSUWORACSUHFT-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.38, ALogP 3.56, HBA 7, HBD 2, PSA 85.73, QED 0.61
Compound (SMILES): COCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: ZRMROEVVGYPDDE-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.41, ALogP 3.95, HBA 7, HBD 2, PSA 85.73, QED 0.57
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: DQAMYCOSCKYKTB-VIFPVBQESA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 481.83, ALogP 3.73, HBA 9, HBD 2, PSA 124.15, QED 0.44
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2cc(C)nn12
InChIKey: JOGWVUWPXPMYRQ-JTQLQIEISA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 394.36, ALogP 3.8, HBA 6, HBD 2, PSA 93.44, QED 0.7
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1
InChIKey: ZMWFSXAKXCNWGH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length human recombinant His-tagged CDK9/Cyclin T expressed in baculovirus expression system using Cdk7/9tide as substrate by adapta assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.77, ALogP 3.42, HBA 5, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: YTPMIHHBQWNYIV-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1
InChIKey: ADHKYAXGWCBOHI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in sf9 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.39, ALogP 2.61, HBA 5, HBD 1, PSA 79.79, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1C
InChIKey: JMVDIGHUQAXWIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.46, ALogP 4.36, HBA 5, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: SCUZHSPGCIXUKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 332.4, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: GZSNGNPLURZQGM-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to His-tagged BLM I1168A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: KOVUQUXRMIAWMX-WNJJXGMVSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A1 expressed insect sf9 cells by radiometric assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 746.64, ALogP 5.31, HBA 9, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VLAOLJRMDZJSLN-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.4, ALogP 0.03, HBA 13, HBD 3, PSA 162.06, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccsc12
InChIKey: UCBQBGKYOOSEBV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: FRMYHFABGOUZJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.45, ALogP 4.74, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: SWRJANJAYCBSIK-VQIMIIECSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCOCCCCc2ccccc2)C1
InChIKey: HEHAZZLOEUQBDS-MUUNZHRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.72, ALogP 6.11, HBA 5, HBD 1, PSA 48.19, QED 0.23
Compound (SMILES): COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: PFCVWXAGCYCOIQ-SFHVURJKSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human CFD catalytic domain (G24 to A253 residues) expressed in Escherichia coli (Rosetta) using Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein as substrate preincubated for 1 hr followed by substrate addition by spectrofluorimetric method
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 465.43, ALogP 3.68, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl
InChIKey: DJKUHROUHJAMHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.43, ALogP 1.54, HBA 8, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: MOBLYRFFBQZZKA-DGWCAWEPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using GM3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494.5, ALogP 0.57, HBA 9, HBD 5, PSA 167.03, QED 0.3
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WLUFZZMAAGDSJH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 257.68, ALogP 2.86, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc[nH]2)o1
InChIKey: MEOVAZLYFKUIEB-BQYQJAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 215.25, ALogP 3.07, HBA 2, HBD 1, PSA 46, QED 0.63
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HOKAGORUHNENMD-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.91, ALogP 1.15, HBA 13, HBD 3, PSA 148.92, QED 0.36
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IAGOWNOFSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRPF1 measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): Clc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: FFYSXJWQSSBECR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
InChIKey: YFSPSGACYXXNNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.24, ALogP 4.65, HBA 6, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: HADCVZAHKWNLJA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.49, ALogP 2.92, HBA 8, HBD 3, PSA 148.4, QED 0.37
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: BADSWYIEDNZIEB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 376.94, ALogP 3.21, HBA 5, HBD 2, PSA 74.07, QED 0.78
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: RTRNJQOBEOISFQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 447.5, ALogP 4.01, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UBXBHXGYYBYXOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 6.25, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1O
InChIKey: PXJZRFLBUBYEPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4 bromodomain-1 (342 to 460 residues) expressed in Escherichia coli expression system after 120 mins by TR-FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.44, ALogP 2.96, HBA 5, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1C
InChIKey: JMVDIGHUQAXWIE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49116
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.46, ALogP 4.36, HBA 5, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: GZSNGNPLURZQGM-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR T790M/L858R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: KOVUQUXRMIAWMX-WNJJXGMVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A2 expressed insect sf9 cells by radiometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.64, ALogP 5.31, HBA 9, HBD 0, PSA 129.39, QED 0.13