lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1
InChIKey: IGNYKIASWMDUSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 4.25, HBA 8, HBD 2, PSA 80.79, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1701.96
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1701.96
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1
InChIKey: IGNYKIASWMDUSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 4.25, HBA 8, HBD 2, PSA 80.79, QED 0.47
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1701.96
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1
InChIKey: IGNYKIASWMDUSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 4.25, HBA 8, HBD 2, PSA 80.79, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1
InChIKey: IGNYKIASWMDUSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 4.25, HBA 8, HBD 2, PSA 80.79, QED 0.47
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: JAJXESNKQGDUIJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.54, ALogP 3.46, HBA 9, HBD 2, PSA 100.34, QED 0.45
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3c1sc1ccccc13)CC2
InChIKey: RPEUBLICACLKCM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.99, ALogP 5.88, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3ccncc3)ccnc2[nH]1
InChIKey: CQQXEFOKQUOYBV-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 2.46, HBA 4, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: ZBBYDEFLHUSCHV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 117.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 879.41, ALogP 7.33, HBA 10, HBD 3, PSA 170.17, QED 0.07
Compound (SMILES): CCOP(=O)(OCC)c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BVQPDSLIPWTEIC-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1
InChIKey: GRBMJJYBCNETMC-YWZLYKJASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.33, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)C(C)C)cccc12
InChIKey: WCEMNRJMILXDIH-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.57, ALogP 3.53, HBA 6, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(Cl)cc12
InChIKey: ZVQWWSRTRLSWBL-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 395.82, ALogP 4.46, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
InChIKey: ATQXLHLDQNXZAH-KKXMJGKMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 643.77, ALogP 6.15, HBA 9, HBD 4, PSA 126.08, QED 0.15
Compound (SMILES): Nc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: MAYMJSVYAVGKEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.4, ALogP 3.98, HBA 5, HBD 4, PSA 125.79, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: BRIWNDRBNMBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.48, ALogP 5.54, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3F)c[nH]c12
InChIKey: FIBSRCUVZPVZGR-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.39, ALogP 3.24, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1O
InChIKey: RQJCTXCBKQJXOV-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.48, ALogP 5.05, HBA 6, HBD 4, PSA 109.65, QED 0.33
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2cc(C#N)ccc12
InChIKey: GQMFXBDTIABAEJ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 347.43, ALogP 2.62, HBA 6, HBD 3, PSA 102.31, QED 0.67
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c(CN5CCNCC5)cc34)c2c1
InChIKey: GNWKOJILXOCBIH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.4, ALogP 1.68, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: WNCUDEXUKQEEDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.56, ALogP 4.72, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: YCKLBSIGHUDTTG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 992.53, ALogP 7.14, HBA 11, HBD 4, PSA 216.34, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: VVOSJGVEHCGDFB-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: XLSHRPNWUYTKHL-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.36, HBA 6, HBD 2, PSA 108.28, QED 0.44
Compound (SMILES): FCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: JFCFXMMAWHGRMB-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.42, ALogP 3.3, HBA 4, HBD 3, PSA 65.63, QED 0.67
Compound (SMILES): CC(=O)N1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: KZWWNCAMMMRVKV-NVQRDWNXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP -0.5, HBA 10, HBD 3, PSA 142.86, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: VVOSJGVEHCGDFB-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): CS(=O)(=O)Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: FPUINILIGYYXCJ-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 453.49, ALogP 3.35, HBA 6, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2cccc(C#N)c21
InChIKey: PDGXKNHBQVYZDZ-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.41, ALogP 3.69, HBA 6, HBD 2, PSA 78.56, QED 0.7
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)NCCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: ZRAQRSPKAQBKJB-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 467.53, ALogP 3.98, HBA 6, HBD 3, PSA 117.07, QED 0.3
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: UONUMNIBUKINRN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 523.98, ALogP 5.34, HBA 7, HBD 3, PSA 118.96, QED 0.32
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@@H](O)C(F)(F)C1
InChIKey: GHAFKKQQSFQCDP-SCLBCKFNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 510.47, ALogP 3.26, HBA 6, HBD 4, PSA 106.17, QED 0.4
Compound (SMILES): CC[C@@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SUQQDRCRQDKHCI-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCCC2)n1
InChIKey: JNGJOWHBKZQNCQ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.46, ALogP 2.03, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C#N)cn2)C1
InChIKey: WCCDPNHGMPXBNQ-DOTOQJQBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.52, ALogP 3.03, HBA 6, HBD 2, PSA 112.7, QED 0.79
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)cc(=O)oc3c2)n1
InChIKey: DEPDCFOGWJYNAD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.46, ALogP 3.84, HBA 8, HBD 1, PSA 89.72, QED 0.48
Compound (SMILES): Cc1nn(-c2cnccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: UFIUNNWADWJYJY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): CCCCCc1nc(C(=O)c2cccc3ccccc23)c2ccccn12
InChIKey: LFWUNHKOFNTCEF-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.44, ALogP 5.45, HBA 3, HBD 0, PSA 34.37, QED 0.34
Compound (SMILES): CCCC[C@@H]1C(O)N(C)[C@H](CCCC)C(O)NC(CCCNC(=N)N)C(=O)N[C@@H](C(O)NCC(N)=O)CSCN[C@H](c2ccccc2)C(=O)N(C)[C@H](C)C(O)N[C@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)NC(Cc2c[nH]cn2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: LZBNGCAFUVSUIW-FGFSZLNHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1705.07
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1Cc1ccccc1
InChIKey: VHAALAVCVKGZEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.55, ALogP 2.73, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccn2n1
InChIKey: HDUFWBNXVBBSSA-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: LPMUCFPPAVZOKF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 1.72, HBA 6, HBD 2, PSA 108.28, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCCC[C@@H]1C(=O)O
InChIKey: DKRDQDVPIAKSBC-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 470.57, ALogP 5, HBA 4, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccncc4n3)C2)cc1
InChIKey: DKNAZEYWKWYKJO-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.45, ALogP 2.7, HBA 6, HBD 2, PSA 100.11, QED 0.69
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccn1
InChIKey: CJJJMUGTTBYKLR-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: ARGMEIUNNDIMNN-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@H](O)C1
InChIKey: DAMLEXNQPMDYTM-GJZGRUSLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 474.49, ALogP 3.01, HBA 6, HBD 4, PSA 106.17, QED 0.46
Compound (SMILES): CC(=O)NCc1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: BVIYASVHTAJOAK-FQEVSTJZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.55, ALogP 5.11, HBA 5, HBD 4, PSA 94.73, QED 0.29
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: SBDXQNJXPIKHRC-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1
InChIKey: FNDFHLRFCSGTND-UVHMKAGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 487.55, ALogP 3.39, HBA 8, HBD 4, PSA 147.11, QED 0.24
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIKey: ZVOLFGIXMOYVJB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 466.51, ALogP 4.08, HBA 5, HBD 5, PSA 123.32, QED 0.36
Compound (SMILES): COc1ccc2c(-c3ccnc4[nH]ccc34)cnn2n1
InChIKey: SKWBROMFZCGGTH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.28, ALogP 2.28, HBA 5, HBD 1, PSA 68.1, QED 0.6
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](Nc2ncc3ccccc3n2)C1
InChIKey: SIGKFKBFXQQJJH-AQDCRGGLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.02, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): CC(C)(O)CCc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: ZSXNAVZVCNPEOT-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 447.51, ALogP 4.51, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: GWRDYNFOVJSTIH-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 401.47, ALogP 3.47, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RVCSCEOSBSHHOJ-UXBLZVDNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 603.53, ALogP 4.56, HBA 7, HBD 3, PSA 119.14, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: XVLUXGMGCMPDQB-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.49, ALogP 3.37, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: PFCFIGDMUIPBGY-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GBFWJIWBIXTABL-OKHPUOTASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.61, ALogP 2.43, HBA 7, HBD 2, PSA 111.52, QED 0.36
Compound (SMILES): OCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: KWESRLQUCSBVEY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.28, ALogP 1.76, HBA 5, HBD 2, PSA 79.1, QED 0.58
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ABIOEYXBRUITSN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 500.48, ALogP 5.31, HBA 5, HBD 3, PSA 101.62, QED 0.29
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCN(CCN(C)C)C4)nc2n2cc(C(C)C)nc12
InChIKey: YSOMCCRHZLRXAQ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 486.62, ALogP 3.97, HBA 9, HBD 1, PSA 91.55, QED 0.39
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2cccc(Br)c2)cc1
InChIKey: FGFYPVKNBRVYAE-IPPBACCNSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 577.47, ALogP 4.83, HBA 8, HBD 3, PSA 131.32, QED 0.22
Compound (SMILES): NCC[C@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXDZQEMICWJXQW-ZGOQAQPGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.42, ALogP -1.16, HBA 10, HBD 4, PSA 148.57, QED 0.52
Compound (SMILES): CC(C)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2nc(C#N)ccc12
InChIKey: BQTZCRYAOOHHMC-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.44, ALogP 2.57, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC5(CCOCC5)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: UQTOSACIYYZMNE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 485.59, ALogP 4.67, HBA 9, HBD 1, PSA 97.54, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cccc(F)c4n3)C2)cc1
InChIKey: ILLVNLODYLPPIC-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: ZZVZQPYKDRXMAS-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.11, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): C=CC(=O)NCC1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: UQJPTNCNWZZWPZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 2.4, HBA 6, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YHZHKVXDGUCDNG-ZNXGMSCMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1663.91
Compound (SMILES): O[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: NFIYWRAMGWCCKU-WDEREUQCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 377.37, ALogP 2.78, HBA 5, HBD 4, PSA 85.86, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(-n3ccnc3)cn2)nc2c1ncn2CC1CC1
InChIKey: AIPTUGAJMJPLFY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.41, ALogP 3.47, HBA 7, HBD 1, PSA 73.45, QED 0.6
Compound (SMILES): CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIKey: HDSMDAXOECRDBG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.51, ALogP 4.71, HBA 9, HBD 1, PSA 106.79, QED 0.27
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@@H](O)C1
InChIKey: DAMLEXNQPMDYTM-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 474.49, ALogP 3.01, HBA 6, HBD 4, PSA 106.17, QED 0.46
Compound (SMILES): C=CC(=O)NCc1cccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: KVXQLXPFDZNTJA-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.49, ALogP 3, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): O=C(O)Cn1cc(C2CCCCC2)c2nccn2c1=O
InChIKey: MKNUNSKVHYWNLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 1.63, HBA 5, HBD 1, PSA 76.6, QED 0.92
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)CC4)ccn2)C1
InChIKey: VNWYGUWLGRESFH-ZWKOTPCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.53, ALogP 3.55, HBA 5, HBD 2, PSA 88.91, QED 0.81
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: UZRHOKXLDQYYHC-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 433.47, ALogP 3, HBA 6, HBD 3, PSA 124.52, QED 0.55
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nc(I)c(I)n12
InChIKey: LZFOGMDGDUQASE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 463.02, ALogP 2.9, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): OCc1ncccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PSUOIOJISBKJMX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): CC(=O)NCCNCc1ccc2c(c1)CN(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: HGNKCBVTAYCHJX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 4.05, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)NC3=O)C4)cc2F)CC1
InChIKey: JHWGNERNOFJTIU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 479.56, ALogP 2.2, HBA 8, HBD 2, PSA 93.7, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: PWFBWQNBRPTGSB-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 3.1, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: JAJXESNKQGDUIJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.54, ALogP 3.46, HBA 9, HBD 2, PSA 100.34, QED 0.45
Compound (SMILES): CCOP(=O)(OCC)c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BVQPDSLIPWTEIC-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1
InChIKey: GRBMJJYBCNETMC-YWZLYKJASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.47, ALogP 3.33, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc([N+](=O)[O-])ccc2O1
InChIKey: RGJUMUZTONCAMS-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)C(C)C)cccc12
InChIKey: WCEMNRJMILXDIH-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.57, ALogP 3.53, HBA 6, HBD 3, PSA 99.77, QED 0.56