lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIKey: BNAWLQHQPNMGFU-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.33, ALogP 2.63, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CN(C)/N=C/c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MUASEFQKQYQKJF-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.33, ALogP 3.14, HBA 8, HBD 0, PSA 115.02, QED 0.45
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccccc2F)S1)C1CCCCC1
InChIKey: GYLGTWRSLHUBBU-FSJBWODESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.48, ALogP 3.7, HBA 5, HBD 2, PSA 82.92, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(Br)ccc1O
InChIKey: XZJWMMVOHMNBGQ-LZYBPNLTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIKey: TXCODSUFKLMVKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MDLZUHWOYJMSAN-RGVLZGJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 1.99, HBA 9, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1
InChIKey: ASYRNRRACDCALV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 552.72, ALogP 3.33, HBA 8, HBD 1, PSA 99.26, QED 0.18
Compound (SMILES): COc1ccc(C/C(=N\O)c2ccc(OC)cc2)cc1
InChIKey: HQIRMFJXORPNQN-WUKNDPDISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 3.12, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)ccc1O
InChIKey: KWTAENBVPLPUEP-ZMOGYAJESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 432.51, ALogP 4.33, HBA 6, HBD 3, PSA 99.6, QED 0.23
Compound (SMILES): Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIKey: GLNBXMSBVDXZQR-FRKPEAEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.26, ALogP 2.93, HBA 5, HBD 2, PSA 89.75, QED 0.81
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccncc2)cc1
InChIKey: JZOXHBXPTLCLOK-MFKUBSTISA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.44, ALogP 4.18, HBA 8, HBD 1, PSA 115.67, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O
InChIKey: ZNZCTHUQKZRSPD-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 2.96, HBA 5, HBD 2, PSA 75.85, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cccs2)cc1
InChIKey: GLEHBDPQZSOWAG-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.34, ALogP 2.47, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIKey: VBADXWNYRPZYSR-GIJQJNRQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.36, ALogP 1.77, HBA 7, HBD 0, PSA 77.44, QED 0.68
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(c2ccccn2)CC1
InChIKey: KPHKOPZLUFYISE-QCDJPJHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 2.91, HBA 5, HBD 0, PSA 40.96, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1CCN([C@@H](CCCCN)C(=O)NCCC(=O)O)C1=O
InChIKey: UJIBEWIWRNEBTP-OLZOCXBDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from purified human alphaVbeta3 receptor after 3 hrs by gamma counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.48, ALogP -0.81, HBA 5, HBD 6, PSA 174.63, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1CCN([C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCCC(=O)O)C1=O
InChIKey: PDBKCEXQPSNMTG-UXHICEINSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from purified human alphaVbeta3 receptor after 3 hrs by gamma counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 518.62, ALogP 1.15, HBA 6, HBD 6, PSA 186.94, QED 0.11
Compound (SMILES): N=C(N)NCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CC[C@H](CCC(=O)O)C1=O
InChIKey: UJCUIGZIAUFUNC-OALUTQOASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from purified human alphaVbeta3 receptor after 3 hrs by gamma counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.59, ALogP 0.76, HBA 6, HBD 6, PSA 186.94, QED 0.11
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1
InChIKey: VNXRLRWKODRZOV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.35, ALogP 3.78, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1
InChIKey: PZERAHOWFARGGG-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.45, ALogP 2.62, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccccc1
InChIKey: UICKKEXHGQXSQJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.43, ALogP 2.94, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cccc(Cl)c1
InChIKey: JTKGCBSVSMENSY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.88, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)cc1
InChIKey: BGZRPCJRWKJCDU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 396.88, ALogP 3.6, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(F)c(Cl)c1
InChIKey: ZFIVXDMTQOXNGE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.87, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)c(F)c1
InChIKey: JHIUSYBBQGEJOA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.87, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(Cl)c(F)c1
InChIKey: NOOAKNBOIMAWSA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.9, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.64
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1
InChIKey: JSEIFJGDPNHSLS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.46, ALogP 2.48, HBA 7, HBD 2, PSA 89.27, QED 0.67
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1Cl
InChIKey: NWUCBNLBJRAMFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)cc1
InChIKey: UMCRTOONIKKCKZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(F)c1
InChIKey: PZERAHOWFARGGG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.45, ALogP 2.62, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: VPQNTXFFSYPIID-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.49, ALogP 2.79, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1
InChIKey: BRSBEEDGRKMCQT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 177 nM (pChEMBL 6.75)
Descriptors: MW 460.46, ALogP 3.5, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): COc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: YYIUAXNJZZNNMJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 179 nM (pChEMBL 6.75)
Descriptors: MW 422.49, ALogP 2.49, HBA 8, HBD 2, PSA 98.5, QED 0.6
Compound (SMILES): N#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: KFQWHXCKZQIVTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.47, ALogP 2.35, HBA 8, HBD 2, PSA 113.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(F)c(F)c1
InChIKey: MEPJUBFFZUKRSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(F)c(Cl)c1
InChIKey: QUUWFJNPVOBROF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(F)c1
InChIKey: YEGUKZXZMMRPDN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1
InChIKey: DZKFJBACCWTQSQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(Cl)c1
InChIKey: QUUWFJNPVOBROF-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1c(F)c(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: BDIRGDVPAXGXBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: FDLYAVNIMZVGOU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): Cc1cn(C(CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1
InChIKey: PRWOTQUYNWSNFC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): Cc1cc(-c2ccnc(NC3CCOCC3)n2)cc(=O)n1C(CO)c1ccc(Cl)c(F)c1
InChIKey: DUQSKUPEATXOCJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: VNDPDOBDSCDEBX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)cnn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: TUWYKRZPQJEJGS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)c2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: QCNKJXGMVHYABN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 567 nM (pChEMBL 6.25)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 76.38, QED 0.6
Compound (SMILES): O=c1cc(-c2cc(NC3CCOCC3)ncn2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: OGGRRIXBAGDICR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1ccn(C(CO)c2ccc(Cl)c(F)c2)c(=O)c1
InChIKey: JXKNNYQQOGCFRS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1cc(-c2nc(NC3CCOCC3)ncc2Cl)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: RTXTXTCXICRIOE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 479.34, ALogP 3.92, HBA 7, HBD 2, PSA 89.27, QED 0.56
Compound (SMILES): O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: DPDCDSABMSZBTE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(N[C@@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: MCJBRLXQSAUMIC-DNVCBOLYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.87, ALogP 2.88, HBA 7, HBD 2, PSA 89.27, QED 0.62
Compound (SMILES): O=c1cc(-c2ccnc(N[C@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: MCJBRLXQSAUMIC-HNAYVOBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.87, ALogP 2.88, HBA 7, HBD 2, PSA 89.27, QED 0.62
Compound (SMILES): O=c1cc(-c2ccnc(NC3COC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: OGSRQFDFVWCHCS-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.84, ALogP 2.49, HBA 7, HBD 2, PSA 89.27, QED 0.64
Compound (SMILES): O=c1cc(-c2ccnc(NC3CC(F)(F)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: NFTQIGZYJGXIRQ-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.85, ALogP 3.89, HBA 6, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1
InChIKey: CFPMZEBTHNVGGA-KDDGLUCOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.92, ALogP 3.66, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCS(=O)(=O)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: CAAATYTZNUWQQM-XCWJXAQQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.93, ALogP 2.28, HBA 8, HBD 2, PSA 114.18, QED 0.56
Compound (SMILES): COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: SQFDTJDOPKUHOK-VBKZILBWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.91, ALogP 3.52, HBA 7, HBD 2, PSA 89.27, QED 0.52
Compound (SMILES): O=c1cc(-c2ccnc(NC(CF)CF)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: QEHQYWPWDIMKOU-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.84, ALogP 3.4, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): COC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RTMAZSIJEAZCLA-DNVCBOLYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.88, ALogP 2.1, HBA 8, HBD 3, PSA 109.5, QED 0.46
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-FQEVSTJZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): Cc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: ALALCIAEYMCOHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.37, ALogP 3.8, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: LMOBYGWAACPURY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.5, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3)cc12
InChIKey: DICJRBUBIKSAOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccc(Cl)c3)cc12
InChIKey: HECYJHJYBPUTQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)c(Cl)c3)cc12
InChIKey: ZBTXOTUPONUXLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: FJQYIVWZWHMWKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: DWLIDYVUXMDVQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 4.51, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3F)cc12
InChIKey: GAMSOECPTUHWGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 3.77, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12
InChIKey: ANUQTCOCHOXYDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.77, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3Cl)cc12
InChIKey: RDQLUYGIOULCSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.78, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)c(F)c1
InChIKey: RKCIEJLWQSGCEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.64, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Br)cc3)cc12
InChIKey: YJJZDDGUGREAMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.24, ALogP 4.25, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: YSIJTMOSLJNRIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.34, ALogP 3.4, HBA 7, HBD 1, PSA 107.83, QED 0.45
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIKey: XRBJGODILDBFFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.22, HBA 7, HBD 1, PSA 83.15, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccs3)cc12
InChIKey: XYQWUYOWUDHLCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP 3.55, HBA 6, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cncnc3)cc12
InChIKey: IKPCAFAGSWVCRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 2.28, HBA 7, HBD 1, PSA 90.47, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12
InChIKey: PRDPPBUPABYLQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DADASRPKWOGKCU-FVTQAUBDSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) by FRET analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 534.66, ALogP 5.73, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DADASRPKWOGKCU-FVTQAUBDSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) by cell-based assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 534.66, ALogP 5.73, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63