lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: GUKIOYBVVCEJCO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.3, ALogP 4.62, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: CSLPAGRKXQMDMT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.48, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: CIGKJEOMTUZQNT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.62, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): COc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C)cn2)c(F)c1
InChIKey: WOLMWVRDIPTCLL-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.33, ALogP 4.49, HBA 5, HBD 1, PSA 51.97, QED 0.64
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cncc2F)nc1
InChIKey: LJGOMWPSOZEKFN-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.3, ALogP 3.88, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Fc1cccc(F)c1CNc1ncc(Oc2ccccc2C(F)(F)F)cn1
InChIKey: JZNFJBJFKXHYMF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.3, ALogP 5.18, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): COc1cc(F)c(CNc2ncc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)c(F)c1
InChIKey: OJVCSYNMLMXRSI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 421.35, ALogP 4.67, HBA 6, HBD 1, PSA 65.5, QED 0.6
Compound (SMILES): COc1cc(C)c(-c2cnc(NCc3c(F)cccc3F)nc2)cn1
InChIKey: AYUGLQZBCOPLGZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 342.35, ALogP 3.75, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): Cc1cc(Cl)ncc1-c1cnc(NCc2c(F)cc(Cl)cc2F)nc1
InChIKey: XEBPJLJFEYTPLW-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.21, ALogP 5.04, HBA 4, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): Fc1cc(F)c(CNc2ccc(Oc3ccccc3C(F)(F)F)cn2)c(F)c1
InChIKey: QBVZCSYXVKIVPB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 398.31, ALogP 5.92, HBA 3, HBD 1, PSA 34.15, QED 0.54
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(Oc2ccccc2C(F)(F)F)cn1
InChIKey: IIWONUIHDVIBFE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 380.32, ALogP 5.78, HBA 3, HBD 1, PSA 34.15, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)nc1N
InChIKey: TZZBLKWQCQDEOH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 365.33, ALogP 3.83, HBA 5, HBD 2, PSA 68.76, QED 0.69
Compound (SMILES): Cn1ccc2cc(-c3cnc4cnc(-c5cccc(C(N)=O)c5)cn34)ccc21
InChIKey: MQRYRORVQMOZNN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.41, ALogP 3.65, HBA 5, HBD 1, PSA 78.21, QED 0.53
Compound (SMILES): Fc1cnc(Nc2cccc(N3CCOCC3)c2)nc1Nc1c(F)cccc1F
InChIKey: ZNQWJLREBSRVBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1ccncc1
InChIKey: FDAYZHDVQHDQGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.41, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): CN1CCC(C(=O)Nc2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HCYJZHFDACGFQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HPVUSXYRRLEIOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 466.49, ALogP 3.94, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: UUDACZFYVGYWFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.44, ALogP 3.53, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CN(C)CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: QWUFJOPBOHFZST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.42, ALogP 3.74, HBA 6, HBD 3, PSA 82.18, QED 0.56
Compound (SMILES): COCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: DRLYKENBFABLON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 385.37, ALogP 3.83, HBA 6, HBD 3, PSA 88.17, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: KHIUERHSMDLIPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.46, ALogP 3.63, HBA 6, HBD 2, PSA 73.39, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(Nc2ccc(F)cc2)n1
InChIKey: CUOAVZSCGCGQOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4, HBA 7, HBD 2, PSA 65.55, QED 0.62
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-XUKNZQTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIKey: WPEBVTLUOOLNND-GOHIFREVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.46, ALogP 3.24, HBA 4, HBD 2, PSA 84.66, QED 0.84
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CNC(=O)OCc2ccccc2)cc1
InChIKey: HQIILNNHFUOFMZ-MCJVGQIASA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.4, ALogP 2.37, HBA 4, HBD 3, PSA 93.45, QED 0.75
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc[nH]2)cc1
InChIKey: KZUQYLWSPJXNGX-ZVWHLABXSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 241.29, ALogP 2.08, HBA 2, HBD 3, PSA 70.91, QED 0.77
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2CC(=O)c2ccccc2)cc1
InChIKey: PXNKWOOKYCRLAG-GRTNUQQKSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 359.43, ALogP 3.44, HBA 4, HBD 2, PSA 77.12, QED 0.66
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2CC(=O)Nc2ccccc2)cc1
InChIKey: XHSQMXULZWICIE-GRTNUQQKSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.44, ALogP 3.19, HBA 4, HBD 3, PSA 89.15, QED 0.62
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2CC(=O)NCc2ccccc2)cc1
InChIKey: FPWKKDCAUSPFCL-CMXBXVFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 388.47, ALogP 2.87, HBA 4, HBD 3, PSA 89.15, QED 0.58
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: DAQWLUJJNOMFOX-LDXVYITESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 291.35, ALogP 3.23, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2CC(=O)c2ccccc2)cc1
InChIKey: YGUGFWSAPOBPFT-UMIAIAFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.49, ALogP 4.59, HBA 4, HBD 2, PSA 77.12, QED 0.46
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccccc2)cc1
InChIKey: HKAGQKFKGLWFPE-UMIAIAFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 424.5, ALogP 4.35, HBA 4, HBD 3, PSA 89.15, QED 0.43
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2CC(=O)NCc2ccccc2)cc1
InChIKey: ITJYVKWHAVLNIW-PEADMDKFSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.53, ALogP 4.02, HBA 4, HBD 3, PSA 89.15, QED 0.41
Compound (SMILES): Fc1cnc(Nc2cccc(N3CCOCC3)c2)nc1Nc1c(F)cccc1F
InChIKey: ZNQWJLREBSRVBU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1)c1ccncc1
InChIKey: FDAYZHDVQHDQGW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.41, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): CN1CCC(C(=O)Nc2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HCYJZHFDACGFQX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: HPVUSXYRRLEIOH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 466.49, ALogP 3.94, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: UUDACZFYVGYWFK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.44, ALogP 3.53, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CN(C)CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: QWUFJOPBOHFZST-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.42, ALogP 3.74, HBA 6, HBD 3, PSA 82.18, QED 0.56
Compound (SMILES): COCC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIKey: DRLYKENBFABLON-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.37, ALogP 3.83, HBA 6, HBD 3, PSA 88.17, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1
InChIKey: KHIUERHSMDLIPH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.46, ALogP 3.63, HBA 6, HBD 2, PSA 73.39, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(Nc2ccc(F)cc2)n1
InChIKey: CUOAVZSCGCGQOW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4, HBA 7, HBD 2, PSA 65.55, QED 0.62
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-XUKNZQTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide as substrate by peroxidase-coupled assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in ABL phosphorylation at Y412 residue incubated for 3 hrs by immunoblotting assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-XUKNZQTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Competitive inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2C(=O)OCc2ccccc2)cc1
InChIKey: KEFATGODLXULNW-GRTNUQQKSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccn(C(=O)OCc3ccccc3)c2)cc1
InChIKey: QNIHEXWXFCNYGW-CMXBXVFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2C(=O)OCc2ccccc2)cc1
InChIKey: PZAIAFSEYGMBCI-UMIAIAFLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 4.89, HBA 5, HBD 2, PSA 86.35, QED 0.48
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1
InChIKey: UQYUEHCERFPLOL-ITOBZAKTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.49, ALogP 4.89, HBA 5, HBD 2, PSA 86.35, QED 0.48
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: AUCLAHKYXYWIBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell proliferation incubated for 48 hrs by MTT assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: AUCLAHKYXYWIBN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) autophosphorylation expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CCASRZWPCOLUMW-GFCCVEGCSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(-c5ccccc5)s4)c(-c4ccncc4)n3n2)CC1
InChIKey: VEKOIBRRCRBMOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 4.94, HBA 7, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4ccncc4)n3n2)CC1
InChIKey: PTFDQIBTFLXUAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.58, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.44
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(C(=O)N5CCOCC5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: IXHPWOYBNAVCPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.58, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.44
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3ccc(N4CCN(C)CC4)nn3c2-c2ccncc2)c1
InChIKey: PGJNVECBMPJQRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.22, HBA 7, HBD 0, PSA 58.79, QED 0.52
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: ZDPFVYBULQUGBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.94, HBA 8, HBD 0, PSA 68.02, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: YIIPWHGYGYYCFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.94, HBA 8, HBD 0, PSA 68.02, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: KWLALUJSWZSEHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.98, HBA 8, HBD 0, PSA 68.02, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCCO5)c(-c4ccncc4)n3n2)CC1
InChIKey: HLPMOIBLQACUJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.98, HBA 8, HBD 0, PSA 68.02, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5ncsc5c4)c(-c4ccncc4)n3n2)CC1
InChIKey: SSGUNNUGCYUWCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.54, ALogP 3.82, HBA 8, HBD 0, PSA 62.45, QED 0.44
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5ccccc45)c(-c4ccncc4)n3n2)CC1
InChIKey: RTWXJPNBTHXJKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): COc1ccc2c(-c3nc4ccc(N5CCN(C)CC5)nn4c3-c3ccncc3)cccc2c1
InChIKey: KIRLMHCLAUXGKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.55, ALogP 4.37, HBA 7, HBD 0, PSA 58.79, QED 0.41
Compound (SMILES): CCOc1ccc2c(-c3nc4ccc(N5CCN(C)CC5)nn4c3-c3ccncc3)cccc2c1
InChIKey: RVTKFEDCJXYAJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.76, HBA 7, HBD 0, PSA 58.79, QED 0.37
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccncc4)n3n2)CC1
InChIKey: MVDDEMQPGZMNOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 4.88, HBA 6, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(-c5ccccc5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: BFGWDKKQMJFYGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 4.88, HBA 6, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(-c5cccs5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: OGBWSKFFKIHDAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 4.94, HBA 7, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc(-c5ccsc5)c4)c(-c4ccncc4)n3n2)CC1
InChIKey: SFRAFCXSYLFFIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 4.94, HBA 7, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4cccnc4)n3n2)CC1
InChIKey: JXSPMVJUQGQTOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.94, HBA 8, HBD 0, PSA 68.02, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccccc4)n3n2)CC1
InChIKey: UUFIIKREBUVIMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.54, HBA 7, HBD 0, PSA 55.13, QED 0.51
Compound (SMILES): c1cc2c(c(-c3nc4cccnn4c3-c3ccncc3)c1)OCO2
InChIKey: MBSLKTPFDORDOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 3.19, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3c2)CC1
InChIKey: WFAGOLWNQFGARG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 expressed in Escherichia coli using histone H1 substrate after 30 mins by scintillation and luminescence counting method in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.54, HBA 7, HBD 0, PSA 55.13, QED 0.51
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CCASRZWPCOLUMW-GFCCVEGCSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in human KARPAS-299 cells assessed as reduction in cell growth
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GGNOURYPUNZEOQ-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Inhibition of P2X2/3R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.85, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48