lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc2cccc(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)c2n1
InChIKey: KEIIBASGNFWEPN-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.52, ALogP 5, HBA 7, HBD 4, PSA 117.43, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: IICXTPOQWARWOV-HXUWFJFHSA-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 460.54, ALogP 3.01, HBA 6, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-RYUDHWBXSA-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 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-CQSZACIVSA-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 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: QVBVFLKFEISMLZ-NSHDSACASA-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 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): OCc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: OWSWNWFBDKDKGQ-KRWDZBQOSA-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 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(F)c(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: MSFHLPSHVIUHTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 624.59, ALogP 4.59, HBA 6, HBD 4, PSA 128.45, QED 0.15
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)cccc12
InChIKey: UTWMDDZNYDDKPY-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 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIKey: WVOMSZCXYDTSHK-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.48, ALogP 4.41, HBA 5, HBD 3, PSA 68.87, QED 0.57
Compound (SMILES): FC1(F)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: GHQVOTADRFMELO-JTQLQIEISA-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 397.35, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: BFEWHEFVBQRIIR-LBPRGKRZSA-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 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-ACRUOGEOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Displacement of Alexa Fluor 647 ADP Tracer from His-tagged human CDK9/Cyclin T1 expressed in baculovirus expression system incubated for 1 hr by adapta assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCCNCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIKey: HOARYCLJOWBNCE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (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 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.52, ALogP 4.28, HBA 9, HBD 2, PSA 109.59, QED 0.28
Compound (SMILES): Clc1cnc(NC2(c3ccccc3)CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: GPXOSVKOYMXJKU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 4.97, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: DIIRGFRZMVBYSW-LBPRGKRZSA-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 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CC1(C)CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-MRXNPFEDSA-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 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: JHOPNXSGIJWALX-GOSISDBHSA-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 431.45, ALogP 2.78, HBA 6, HBD 3, PSA 124.52, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: AXERCKVGIICWDT-GOSISDBHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): C[N+]1(Cc2ccc(/N=N/c3ccc(C[N+]4(C)CCCC4)cc3)cc2)CCCC1.[I-].[I-]
InChIKey: AOVUJBIEUZCZSV-LHPVOXLHSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha4beta2 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.56, ALogP 5.58, HBA 2, HBD 0, PSA 24.72, QED 0.46
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-c2ccccc2)c1
InChIKey: IUYOOUVOXKZZKL-ZBLYBZFDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.61, ALogP 5.15, HBA 4, HBD 2, PSA 82.53, QED 0.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3s2)c(Cl)c1Cl
InChIKey: GAUTWGMJXMALGW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.39, ALogP 4.96, HBA 6, HBD 4, PSA 125.21, QED 0.4
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)n[nH]c12
InChIKey: RUDYLSGWPPPMGZ-VIFPVBQESA-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 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: SZFFNMGIXIMKFV-LBPRGKRZSA-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 387.41, ALogP 4.34, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: YDHKLKQGRRFWHD-LBPRGKRZSA-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 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4c(S(C)(=O)=O)c(C#N)ccc34)n2)C1
InChIKey: QIPWIFGPTSTIPS-ZDUSSCGKSA-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 458.98, ALogP 3.35, HBA 7, HBD 3, PSA 123.56, QED 0.55
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIKey: ITBOQKWIUSIIGU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL T315I mutant (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.84, ALogP 5.47, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): F[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: TZAZCOVOUHIOIH-UKRRQHHQSA-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 345.81, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(N3CCOCC3)cccc12
InChIKey: HCUFWHAWTMXMCR-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 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VMHVFKJWJAKEES-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 317.4, ALogP 2.77, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccccc2)c1F
InChIKey: SQNKSEHTPHLRIQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.39, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: LYFPDGWQUMFLHG-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.9, ALogP 3.56, HBA 6, HBD 2, PSA 64, QED 0.68
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIKey: OAHXCGZZQBKUGR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.49, ALogP 2.63, HBA 9, HBD 3, PSA 125.63, QED 0.25
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OOOTWPYQOQWVHB-MOVYNIQHSA-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 458.57, ALogP 3.4, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: IDBNSMFFTLKKMN-VVONHTQRSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase-4 assessed as reduction in decatenation of kinetoplast DNA agarose gel electrophoresis method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.55, ALogP 2.79, HBA 8, HBD 2, PSA 111.67, QED 0.55
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: BZZOUGBMUGAZRL-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4ccncc4c3)ccc12
InChIKey: IJMXMWWSKLBXFF-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.52, ALogP 6.02, HBA 5, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
InChIKey: UQDLBEGORWSOQS-VHTFYLNKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.32, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(N)nc12
InChIKey: GLDQROMTPTWBPL-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 238.25, ALogP 1.35, HBA 6, HBD 1, PSA 92.89, QED 0.64
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(F)ccc32)nc1N
InChIKey: FSHGCJDDICOAML-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.43, ALogP 3.05, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: HJNYNZZNOGDODX-CLOLKSBNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 559.07, ALogP 4.45, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): CCOP(=O)(OCC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NQMSAVVENPHGQG-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CPIMXZAMIJJWLD-VMOUUHTRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1853.13
Compound (SMILES): CC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-UPCLLVRISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-ZBEGNZNMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(N)cc2O1
InChIKey: NZWMSQXPQAEDAS-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human alpha4beta2 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): O=C1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SPLVLYILTZEOKC-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.8, ALogP 2.97, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): C[C@H](O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-STQMWFEESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JCEFHFGLYRFDSK-NWDGAFQWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.38, ALogP 2.65, HBA 6, HBD 4, PSA 109.65, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: CKXQPVNWDKKSSJ-HXUWFJFHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 386.45, ALogP 3.69, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): N#Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: LUWMNXZGQKQPGP-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: APBMVSVFUNCREJ-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.51, ALogP 3.06, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PAQBVDRSJSOVGY-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.52, ALogP 3.99, HBA 6, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: IICXTPOQWARWOV-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 460.54, ALogP 3.01, HBA 6, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-RYUDHWBXSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: QVBVFLKFEISMLZ-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): OCc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: OWSWNWFBDKDKGQ-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)cccc12
InChIKey: UTWMDDZNYDDKPY-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIKey: WVOMSZCXYDTSHK-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.48, ALogP 4.41, HBA 5, HBD 3, PSA 68.87, QED 0.57
Compound (SMILES): FC1(F)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: GHQVOTADRFMELO-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.35, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: BFEWHEFVBQRIIR-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-ACRUOGEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Displacement of Alexa Fluor 647 ADP Tracer from human CDK7/CyclinH/MAT1 expressed in baculovirus expression system incubated for 1 hr by adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: DIIRGFRZMVBYSW-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CC1(C)CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: JHOPNXSGIJWALX-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 431.45, ALogP 2.78, HBA 6, HBD 3, PSA 124.52, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: AXERCKVGIICWDT-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)n[nH]c12
InChIKey: RUDYLSGWPPPMGZ-VIFPVBQESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: SZFFNMGIXIMKFV-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.41, ALogP 4.34, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: YDHKLKQGRRFWHD-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4c(S(C)(=O)=O)c(C#N)ccc34)n2)C1
InChIKey: QIPWIFGPTSTIPS-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.98, ALogP 3.35, HBA 7, HBD 3, PSA 123.56, QED 0.55
Compound (SMILES): F[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: TZAZCOVOUHIOIH-UKRRQHHQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.81, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(N3CCOCC3)cccc12
InChIKey: HCUFWHAWTMXMCR-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VMHVFKJWJAKEES-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: LYFPDGWQUMFLHG-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.9, ALogP 3.56, HBA 6, HBD 2, PSA 64, QED 0.68
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OOOTWPYQOQWVHB-MOVYNIQHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 458.57, ALogP 3.4, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: BZZOUGBMUGAZRL-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: SHWBIBURMMWDKZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.5, ALogP 1.16, HBA 11, HBD 3, PSA 157.2, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
InChIKey: UQDLBEGORWSOQS-VHTFYLNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 458.57, ALogP 3.32, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: HJNYNZZNOGDODX-CLOLKSBNSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 559.07, ALogP 4.45, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): CCOP(=O)(OCC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NQMSAVVENPHGQG-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CPIMXZAMIJJWLD-VMOUUHTRSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 4901 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1853.13
Compound (SMILES): CC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-UPCLLVRISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-ZBEGNZNMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): O=C1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SPLVLYILTZEOKC-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.8, ALogP 2.97, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): C[C@H](O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-STQMWFEESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JCEFHFGLYRFDSK-NWDGAFQWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.38, ALogP 2.65, HBA 6, HBD 4, PSA 109.65, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: CKXQPVNWDKKSSJ-HXUWFJFHSA-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 under thiol free condition by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.45, ALogP 3.69, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): N#Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: LUWMNXZGQKQPGP-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: APBMVSVFUNCREJ-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.51, ALogP 3.06, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PAQBVDRSJSOVGY-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.52, ALogP 3.99, HBA 6, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: IICXTPOQWARWOV-HXUWFJFHSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.54, ALogP 3.01, HBA 6, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-RYUDHWBXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: QVBVFLKFEISMLZ-NSHDSACASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): OCc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: OWSWNWFBDKDKGQ-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)cccc12
InChIKey: UTWMDDZNYDDKPY-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIKey: WVOMSZCXYDTSHK-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.48, ALogP 4.41, HBA 5, HBD 3, PSA 68.87, QED 0.57
Compound (SMILES): FC1(F)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: GHQVOTADRFMELO-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.35, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: BFEWHEFVBQRIIR-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-ACRUOGEOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: DIIRGFRZMVBYSW-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CC1(C)CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-MRXNPFEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: JHOPNXSGIJWALX-GOSISDBHSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 431.45, ALogP 2.78, HBA 6, HBD 3, PSA 124.52, QED 0.51