lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1C
InChIKey: UNBNHDYCBINNLY-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C)c1ccccc1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: VGAZPJKGOOKEAC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 531.58, ALogP 7.09, HBA 6, HBD 0, PSA 65.6, QED 0.23
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccn(C)n4)nc32)cc1
InChIKey: ZIDHDPRUBCGURE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.49, ALogP 4.7, HBA 8, HBD 0, PSA 83.42, QED 0.35
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: HXKIFNLNVMCGAG-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.51, ALogP 3.63, HBA 7, HBD 3, PSA 87.89, QED 0.46
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCS(=O)(=O)CC1
InChIKey: KVNAVABONRFGHA-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 479.52, ALogP 4.73, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): COc1ccccc1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: RNGZMNNDDVNYJZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 5.98, HBA 7, HBD 0, PSA 74.83, QED 0.28
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3c(F)cc(-c4nc(C(F)(F)F)cn4C(C)C)cc3F)c2n1
InChIKey: QVEDNMGNTXGLKF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 245.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 597.55, ALogP 5.92, HBA 9, HBD 0, PSA 100.61, QED 0.21
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1
InChIKey: ICIRUJKCPRMGQT-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.47, ALogP 3.88, HBA 6, HBD 3, PSA 89.42, QED 0.51
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cc(CO)nn4)nc3)nc(-c3cccnc3)nc21
InChIKey: OPDIPMMOERQKQM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.46, ALogP 1.99, HBA 11, HBD 2, PSA 132.35, QED 0.4
Compound (SMILES): N=C(N)Nc1cc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)ccn1
InChIKey: RKAZMHNKHJBADK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 432.46, ALogP 2.54, HBA 4, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIKey: ZHLIKWVEMREQBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 533.51, ALogP 4.6, HBA 9, HBD 0, PSA 100.61, QED 0.31
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1
InChIKey: QVMLBEDORILBMR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.5, ALogP 6.87, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: YVMCSCTUGACGHQ-UBCBJBLPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1059.3
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CC[C@H](N)CC4)nc4ccsc34)c[nH]c12
InChIKey: BUYAXUCATQBEKE-HDJSIYSDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.53, ALogP 4.77, HBA 6, HBD 3, PSA 96.69, QED 0.4
Compound (SMILES): Cc1c(COc2ccc(CNC[C@H](O)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC[C@H](O)CO)cc3Cl)nsc12
InChIKey: ILGGJYPYVVBFPM-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCCNC1
InChIKey: WGUNXAUTLIUELY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: PVHLZPMHDQSSSV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(N)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: PXISXNSIKRMWET-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.55, ALogP 3.91, HBA 5, HBD 1, PSA 64.27, QED 0.63
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@@H]1CN
InChIKey: JDGZRTHGAFEKRT-BHDXBOSCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Cc1c(COc2ccc(CNCCN(C)C)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCN(C)C)cc3Cl)nsc12
InChIKey: KMJJQXQDJCLSLT-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/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 691.77, ALogP 8.2, HBA 8, HBD 3, PSA 64.69, QED 0.09
Compound (SMILES): N#Cc1ccc2c(c1)C(C(=O)NCc1ccc(F)cc1)N(Cc1cnc(NC(=N)N)s1)C2=O
InChIKey: YLZYXNLZSAJYJT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.5, ALogP 2.47, HBA 6, HBD 4, PSA 147.99, QED 0.33
Compound (SMILES): Cc1c(COc2ccc(CNC3CCOCC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC4CCOCC4)cc3Cl)nsc12
InChIKey: MVKXGVAHMISLMP-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/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 717.76, ALogP 9.44, HBA 8, HBD 3, PSA 76.67, QED 0.12
Compound (SMILES): Cc1c(COc2ccc(CNCCN3CCOCC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCN4CCOCC4)cc3Cl)nsc12
InChIKey: ZIFHLFNTTNFCID-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/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 775.85, ALogP 7.74, HBA 10, HBD 3, PSA 83.15, QED 0.09
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1
InChIKey: INZZQBRQZLCJQA-HHHXNRCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 586.74, ALogP 4.44, HBA 6, HBD 2, PSA 103.03, QED 0.38
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4CC4CC4)cc3)c2n1
InChIKey: NMVACJWIYBGMGN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 573.58, ALogP 5.48, HBA 9, HBD 0, PSA 100.61, QED 0.24
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: YXPLZOYUGUVWOT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): Cc1c(COc2ccc(CNC3CCN(C)CC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC4CCN(C)CC4)cc3Cl)nsc12
InChIKey: HOIMUIDCMMNXRV-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/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 56.82 nM (pChEMBL 7.25)
Descriptors: MW 743.85, ALogP 9.27, HBA 8, HBD 3, PSA 64.69, QED 0.12
Compound (SMILES): COc1cccc(F)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: CKWBMDPUPBWUGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 537.52, ALogP 6.12, HBA 7, HBD 0, PSA 74.83, QED 0.24
Compound (SMILES): Cc1cnn(C(C)C)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: MYMSZQPBOJUPIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.57, ALogP 6.06, HBA 8, HBD 0, PSA 83.42, QED 0.26
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CC[C@@H](C)C[C@@H]2c2ccccc2)c1
InChIKey: BXDAMBGXEPRHHY-RDTXWAMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIKey: LYHJNDYWNOAVHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.51, ALogP 4.7, HBA 9, HBD 0, PSA 100.61, QED 0.31
Compound (SMILES): Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(CNC(C(=O)O)C(=O)O)cc21
InChIKey: NRMZEOLHGHJRSX-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/PD-L1 (unknown origin) protein-protein interaction
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 522.95, ALogP 4.04, HBA 8, HBD 4, PSA 134.94, QED 0.25
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccn[nH]2)c1
InChIKey: LNQQKICDVHLWAQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 1.81, HBA 4, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)cnc1C
InChIKey: HPDKWYHFUOIJDJ-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): CNC(=N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NBBBWNYOLQKFCM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.51, ALogP 3, HBA 5, HBD 4, PSA 110.21, QED 0.33
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1C
InChIKey: UNBNHDYCBINNLY-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): N=C(N)Nc1cc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)ccn1
InChIKey: RKAZMHNKHJBADK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 432.46, ALogP 2.54, HBA 4, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: JPWOPFCHHBSUKB-UBCBJBLPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1057.29
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccc(F)cc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: PVHLZPMHDQSSSV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.43, ALogP 3.85, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(N)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: PXISXNSIKRMWET-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase-IV assessed as reduction in decatenation using kinetoplast DNA as substrate incubated for 20 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 422.55, ALogP 3.91, HBA 5, HBD 1, PSA 64.27, QED 0.63
Compound (SMILES): N#Cc1ccc2c(c1)C(C(=O)NCc1ccc(F)cc1)N(Cc1cnc(NC(=N)N)s1)C2=O
InChIKey: YLZYXNLZSAJYJT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.5, ALogP 2.47, HBA 6, HBD 4, PSA 147.99, QED 0.33
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: YXPLZOYUGUVWOT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CC[C@@H](C)C[C@@H]2c2ccccc2)c1
InChIKey: BXDAMBGXEPRHHY-RDTXWAMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): Brc1c[nH]c2cc3cnccc3cc12
InChIKey: NXBHOGUUOJAZBN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 247.09, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-XTEPFMGCSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1
InChIKey: ICIRUJKCPRMGQT-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.47, ALogP 3.88, HBA 6, HBD 3, PSA 89.42, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: YVMCSCTUGACGHQ-UBCBJBLPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1059.3
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CC[C@H](N)CC4)nc4ccsc34)c[nH]c12
InChIKey: BUYAXUCATQBEKE-HDJSIYSDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.53, ALogP 4.77, HBA 6, HBD 3, PSA 96.69, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCCNC1
InChIKey: WGUNXAUTLIUELY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
InChIKey: JPWOPFCHHBSUKB-UBCBJBLPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1057.29
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CO[C@@]1(C)[C@H](OC(=O)CN)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: UITJPENLKCGIOI-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.4, ALogP 1.06, HBA 9, HBD 2, PSA 134.38, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccc(C(F)(F)F)cc4)nc23)CCO1
InChIKey: WWEHEGICBBJKLI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 482.47, ALogP 4.29, HBA 7, HBD 1, PSA 84.65, QED 0.47
Compound (SMILES): CS(=O)(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: OMTNFBOZQIDGRW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.3, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccccc5)nn34)cc2s1
InChIKey: WTVCPJCTIVZLQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human MET incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 532.66, ALogP 4.01, HBA 10, HBD 2, PSA 109.57, QED 0.32
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1cccc2ccccc12
InChIKey: YMHVCNJZETZISW-CMDGGOBGSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.38, ALogP 2.23, HBA 4, HBD 3, PSA 108.39, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)cc2)CC1
InChIKey: NIVIBRIAMFEXMO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.51, ALogP 2.86, HBA 8, HBD 2, PSA 92.31, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)C5CCCCC5)c4n3)cc2)CC1
InChIKey: YZADABJSMRSVAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 614.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 454.6, ALogP 3.44, HBA 8, HBD 1, PSA 83.36, QED 0.63
Compound (SMILES): Cn1c(NC2CCN(CCc3ccc(-c4nc(C(C)(C)C)no4)cc3)CC2)nc2ccccc21
InChIKey: YUFXCZXUDWLUBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 458.61, ALogP 5.04, HBA 7, HBD 1, PSA 72.01, QED 0.44
Compound (SMILES): O=C(Nc1ccc(NCCCN2CCOCC2)cc1)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: IFFWWEVGRNQZPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 525.49, ALogP 4.78, HBA 9, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: VQPBIVYJDGIVPF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.57, ALogP 5.27, HBA 7, HBD 2, PSA 68.3, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1csc(C)n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)CC
InChIKey: VZROMXCZWARUGE-FJXYURTLSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human recombinant coagulation factor XIIIa
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 934.17, ALogP 3.48, HBA 11, HBD 7, PSA 263.88, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPHRYTDSZLSLKK-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 deacetylase activity using QPKKac as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 677, ALogP 2.43, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=c1c2cnc(Nc3ccc(C4CCNCC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: HNLXGPGFUSPHNO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.37, ALogP 5.3, HBA 6, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@]1(Cc2ccc(O)cc2)CC(=O)N2[C@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS[C@@H]21
InChIKey: OCPUVTLIVXGFKZ-LFABDEDDSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [I125I]AngII form AT1 receptor in rat liver membrane incubated for 1.5 hrs by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1074.23
Compound (SMILES): O=C(O)c1ccccc1CCCCCc1ccccc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: WYWBHJUKDWBYGB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.37, ALogP 6.9, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): CCCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: YDEPLDCHUBHZJP-TTZDETBQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.54, ALogP 4.97, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncnc(N(C)C(=O)Nc4c(Cl)c(OC)c(Cl)c(OC)c4Cl)n3)cc2)CC1
InChIKey: XXXJOFNWFFKBRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of PIK3C3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 595.92, ALogP 5.4, HBA 9, HBD 2, PSA 107.98, QED 0.35
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccc3ccccc3c2)c1
InChIKey: YKSDDGKVSDIIKZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to c-MYC (unknown origin) assessed as dissociation constant
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 514.53, ALogP 6.31, HBA 6, HBD 2, PSA 128, QED 0.19
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCCCC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: KEFUSYLFCNBJLJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 559.71, ALogP 3.76, HBA 7, HBD 2, PSA 107.77, QED 0.41