lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay (EGFR)(T790M): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, black 384-well plate (Corning Cat. #4514)1. 2.5 μL—4× Test Compound or 100 nL 100× plus 2.4 μL kinase buffer;2. 5 μL—2× Peptide/Kinase Mixture;3. 2.5 μL—4×ATP Solution;4. 30-second plate shake;5. 60-minute Kinase Reaction incubation at room temperature;6. 5 μL—Development Reagent Solution;7. 30-second plate shake;8. 60-minute Development Reaction incubation at room temperature;9. Read on fluorescence plate reader and analyze the data.Kinase-Specific Assay Conditions: The 2×EGFR (ErbB1) T790M/Tyr 04 mixture is prepared in 50 mM HEPES pH 6.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA, 0.02% NaN3. The final 10 μL Kinase Reaction consists of 3.9-34.8 ng EGFR (ErbB1) T790M and 2 μM Tyr 04 in 50 mM HEPES pH 7.0, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA, 0.01% NaN3. After the 1 hour Kinase Reaction incubation, 5 μL of a 1:64 dilution of Development Reagent B is added.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, black 384-well plate (Corning Cat. #4514)1. 2.5 μL—4× Test Compound or 100 nL 100× plus 2.4 μL kinase buffer;2. 5 μL—2× Peptide/Kinase Mixture;3. 2.5 μL—4×ATP Solution;4. 30-second plate shake;5. 60-minute Kinase Reaction incubation at room temperature;6. 5 μL—Development Reagent Solution;7. 30-second plate shake;8. 60-minute Development Reaction incubation at room temperature;9. Read on fluorescence plate reader and analyze the data.Kinase-Specific Assay Conditions: The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 4 mM MnCl2, 1 mM EGTA, 2 mM DTT. The final 10 μL Kinase Reaction consists of 1.1-8 ng EGFR (ErbB1) and 2 μM Tyr 04 in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 1 mM DTT. After the 1 hour Kinase Reaction incubation, 5 μL of a 1:64 dilution of Development Reagent B is added.
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: GZIXVTMNVRCJQG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.61, ALogP 1.79, HBA 8, HBD 1, PSA 99.07, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4ccc5[nH]ncc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZVGZJYBRSZRPV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OXRUWBFEUDVZGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 1.79, HBA 8, HBD 1, PSA 99.07, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: RHHVXWQSGJNNDR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: VJUNWGUVXUKGBH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.61, ALogP 0.66, HBA 10, HBD 1, PSA 125.27, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4ccc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: FQEWTARJFOWACQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.58, ALogP 0.29, HBA 10, HBD 1, PSA 122.19, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)c(C#N)c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LISYFEYCTCKSIB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 0.16, HBA 11, HBD 1, PSA 145.98, QED 0.52
Compound (SMILES): COc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: YUPVNUIHUHNTSY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 487.59, ALogP 0.71, HBA 10, HBD 0, PSA 105.4, QED 0.5
Compound (SMILES): COc1cncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)c1
InChIKey: PVYFRDULIUFXEQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.59, ALogP 0.71, HBA 10, HBD 0, PSA 105.4, QED 0.5
Compound (SMILES): Cc1ccncc1-c1cn2cc(CN3CCN(S(C)(=O)=O)CC3)nc2c(N2CCOCC2)n1
InChIKey: CIXFKNYNSYYWSH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.59, ALogP 1.01, HBA 9, HBD 0, PSA 96.17, QED 0.54
Compound (SMILES): Cc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: NAVNXMQAACIGMC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 471.59, ALogP 1.01, HBA 9, HBD 0, PSA 96.17, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cncnc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LNZJUUJPFOWGOR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.55, ALogP 0.1, HBA 10, HBD 0, PSA 109.06, QED 0.53
Compound (SMILES): COc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: ZEMADNZFJWOALN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.57, ALogP 0.11, HBA 11, HBD 0, PSA 118.29, QED 0.47
Compound (SMILES): Cc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: BOWQYWJYXVGKJG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.58, ALogP 0.41, HBA 10, HBD 0, PSA 109.06, QED 0.52
Compound (SMILES): CNc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: VUSGWBMMDGXOMA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 487.59, ALogP 0.14, HBA 11, HBD 1, PSA 121.09, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): Cc1nc(N)ncc1-c1cn2cc(CN3CCN(S(C)(=O)=O)CC3)nc2c(N2CCOCC2)n1
InChIKey: WGBOAGRAECSQOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: PQMTULVZXQPOKJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.58, ALogP 0.61, HBA 11, HBD 1, PSA 131.84, QED 0.56
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1Cc1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: BEBZIYDIUWXWRQ-IYBDPMFKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.62, ALogP 0.46, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-OAHLLOKOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1C2CCC1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2
InChIKey: NBIFVNXEEGWMQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.6, ALogP 0.21, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CC2CN(Cc3cn4cc(-c5cnc(N)nc5)nc(N5CCOCC5)c4n3)CC2C1
InChIKey: JGMCCTDJMQSGDC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.6, ALogP -0.07, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2
InChIKey: YVSPGMBGYKAOMM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.63, ALogP 0.46, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CN(C)CC(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: NJFPAGGSHFZGCM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.58, ALogP -0.19, HBA 11, HBD 1, PSA 121.25, QED 0.51
Compound (SMILES): C[C@H](O)C(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: QTVBKEXSIOQLFP-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.53, ALogP -0.37, HBA 11, HBD 2, PSA 138.24, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: YSZKJGOGZGYCHQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: WGKCISMUMXVUST-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 576.01, ALogP 1.35, HBA 11, HBD 1, PSA 135.08, QED 0.47
Compound (SMILES): CNc1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)cn3c2Cl)cn1
InChIKey: IISVATQKJZBIJX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 522.04, ALogP 0.8, HBA 11, HBD 1, PSA 121.09, QED 0.5
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(CN3CCN(S(C)(=O)=O)CC3)cn2c1Cl
InChIKey: BDZVYKFXFAKNNB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.04, ALogP 0.64, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): Cc1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)cn3c2Cl)cn1
InChIKey: WOBDURNUEHTHCH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 507.02, ALogP 1.06, HBA 10, HBD 0, PSA 109.06, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: JKSUJXQHJQMPFW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): O=C(c1ccc[nH]1)c1nc2ccccc2[nH]1
InChIKey: WKGKIJSPPFRZEQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 30 mins by ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 211.22, ALogP 2.12, HBA 2, HBD 2, PSA 61.54, QED 0.64
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: OLDOBNFANQGUNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)cc1
InChIKey: BGJJEMSVLGIVLI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
InChIKey: YJOREKPBKODAPH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: POWHTVORLJYXLJ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.43, ALogP 3.81, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: MIQNWMJNRQADMN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.34, ALogP 4.43, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCOCC3)[nH]n2)cc1
InChIKey: RPLWNHKGFXWLSL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCCC3)[nH]n2)cc1
InChIKey: LZQMVVGBOPZASC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.5, ALogP 4.07, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCOCC3)[nH]n2)cc1
InChIKey: PNHTUMMCJLWVTR-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 2, PSA 79.48, QED 0.7
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): Cc1n[nH]c(=O)c2[nH]c3ccc(F)cc3c12
InChIKey: BNKGKDIILOTIBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.2, ALogP 1.85, HBA 2, HBD 2, PSA 61.54, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(C)c3c2c1
InChIKey: RWDXNDKTKLMVTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.72, HBA 3, HBD 2, PSA 70.77, QED 0.67
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: VYXSEDGNHNNIIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.91, HBA 5, HBD 1, PSA 93.82, QED 0.41
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: XZNVQNCTBPDYRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.91, HBA 5, HBD 1, PSA 93.82, QED 0.41
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1ccc(C#N)cc1
InChIKey: VAJPJHIORYFVGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 3.87, HBA 4, HBD 1, PSA 74.47, QED 0.56
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc(C#N)c1
InChIKey: MYWRGXOBTFOZAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 3.87, HBA 4, HBD 1, PSA 74.47, QED 0.56
Compound (SMILES): COc1ccc(Cn2c3ccc(Br)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: RLMVBDOMJXQMEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.26, ALogP 4.01, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): COc1cccc(Cn2c3ccc(Br)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: XAXTZRLEMGBGGK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.26, ALogP 4.01, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: NEIJDFSLEGHMLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.28, HBA 5, HBD 1, PSA 93.82, QED 0.45
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: POHCLFYDPUBOFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.28, HBA 5, HBD 1, PSA 93.82, QED 0.45
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1ccc(C#N)cc1
InChIKey: JRAGSJGRESNZLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.25, HBA 4, HBD 1, PSA 74.47, QED 0.61
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1cccc(C#N)c1
InChIKey: MPFTXOBQQQNMQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.25, HBA 4, HBD 1, PSA 74.47, QED 0.61
Compound (SMILES): COc1ccc(Cn2c3ccc(F)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: VYHGUEMWWOBVQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1cccc(Cn2c3ccc(F)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: INYCBLHIYNMUMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: XJJLKQCURPTAPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: YQXZOFSJWZPMJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1ccc(C#N)cc1
InChIKey: XDUQZNNLJAJYJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.11, HBA 5, HBD 1, PSA 83.7, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc(C#N)c1
InChIKey: KJDFVVUZTRUIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.11, HBA 5, HBD 1, PSA 83.7, QED 0.62
Compound (SMILES): COc1ccc(Cn2c3ccc(OC)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: JMZDXQIZYZGFQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.25, HBA 5, HBD 1, PSA 69.14, QED 0.61
Compound (SMILES): COc1cccc(Cn2c3ccc(OC)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: ALULFEWVPHCLLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.25, HBA 5, HBD 1, PSA 69.14, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: OLDOBNFANQGUNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1
InChIKey: NSQMUBUWCVCQFY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.46, ALogP 0.44, HBA 11, HBD 1, PSA 135.08, QED 0.48
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: OLDOBNFANQGUNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49