lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: VLYVVKVWOZWWGI-FARCUNLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.36, ALogP 6.25, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)c(F)c2)C1
InChIKey: LXTDMWZXKIWTFQ-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 625.17 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2c(F)cccc2F)C1
InChIKey: OKVLOTNUUQZAJD-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 130.92 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2c(F)cc(F)cc2F)C1
InChIKey: NTWKHHFVAWXTOW-RPPGKUMJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 30.62 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.42, ALogP 3.49, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2F)C1
InChIKey: MXXBPMDHIAVKDP-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 264.24 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): COc1cccc(F)c1-c1ccccc1/C=N/NCCN1CCCC(C(=O)O)C1
InChIKey: VJUFNSAQVQMYTA-AFUMVMLFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 442.59 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 2, PSA 74.16, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1ccccc1/C=N/NCCN1CCCC(C(=O)O)C1
InChIKey: KPOKBMCIFRIDRL-AFUMVMLFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: Ki = 760.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 2, PSA 74.16, QED 0.41
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-FZFRBNDOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-CSSXWCHRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-YEKMGZOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1I
InChIKey: BYOCRHHRURIQKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P51136
Assay: Inhibition of Dictyostelium discoideum GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I
InChIKey: ZVOBNYHMHINOQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P51136
Assay: Inhibition of Dictyostelium discoideum GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIKey: JQGHYQLEGOHXLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P51136
Assay: Inhibition of Dictyostelium discoideum GSK-3
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 483.78, ALogP 5.65, HBA 6, HBD 2, PSA 105.79, QED 0.37
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl
InChIKey: BXLXOBIMRFZEAE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P51136
Assay: Inhibition of Dictyostelium discoideum GSK-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.33, ALogP 5.54, HBA 6, HBD 2, PSA 105.79, QED 0.41
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: WXNVLFNVJBLEMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 4.66, HBA 6, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: QBIJDFLSIKMMBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 3.86, HBA 7, HBD 1, PSA 78.64, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: IFJPCGIEIHVPKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 3.9, HBA 7, HBD 1, PSA 78.64, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: YPQSZNBTAVNSGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 4.27, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: SPPPLDCSKGQDOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.89, HBA 5, HBD 1, PSA 60.18, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: RSDAVXSHWYSOFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: NIAZTGQBDSDKTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3Cl)ncnc12
InChIKey: FCVADGMBFMNECD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: CWVXVZDOKOWYNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: JRIMVKXULYJNKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: VBVVEKGXCGAINU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: RKCPETLBVBMZLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: WQGNDWUXFISTHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: MSOZBPWCMJVHLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 4.41, HBA 5, HBD 1, PSA 60.18, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: YYWCBZVTTQIXEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.2, ALogP 5.03, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)c(F)c1
InChIKey: XQJGRHVYCQXAGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 4.28, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: KFTGQXMAABHNEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 4, HBA 6, HBD 1, PSA 83.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: VGHRUXZYIIIAER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.55
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: BTFOLWQYXZLKLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 4.19, HBA 6, HBD 1, PSA 63.42, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(N)ncnc12
InChIKey: VVWCXRHRBNPWHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.44, HBA 5, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3)ncnc12
InChIKey: VYEWQLWEFDCUQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C)cc3)ncnc12
InChIKey: VUCGPHXUWGCTFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C)c3)ncnc12
InChIKey: NFVRYCKGJUBRTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)cc1
InChIKey: BRNIEYNJOFKZAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: ACAUCFBBNHZFJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cc(OC)ccc23)cc(OC)c1
InChIKey: BSQXAKKFUBFPFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: XAQQJWJBURALHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 4.62, HBA 8, HBD 1, PSA 74.73, QED 0.51
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JIFJWQSFJJVKDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 4.33, HBA 7, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: NUIXLNPTJRQPTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.37, HBA 7, HBD 1, PSA 65.5, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: PTGZINVNOBSRHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.74, HBA 5, HBD 1, PSA 47.04, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: VLUKLJHPGYFQOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: KCETUEWWWRNPRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: ORRWUTSKBYOVFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3Cl)ncnc12
InChIKey: CPEFTWDUUVVQAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: HCUGRPDGJCCZTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: WJITVPVOQVOLKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: NWTNZKOBVMXAMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: XXJAZPYSAAEYGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: FWUFEFYWXNGPBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: FVWQWCMTWZDGBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 4.87, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: GCXNRWRHCTWYFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.26, ALogP 5.5, HBA 5, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)c(F)c1
InChIKey: PZBGETXKTIOCSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: RSGHKFIXZUHUCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.39, ALogP 4.47, HBA 6, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: XLIUUCWGMKPXEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 5.62, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: MRHGGBXQWVAKGT-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 346.38, ALogP 1.49, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: LXIWTLBPGJGJKC-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 345.4, ALogP 2.72, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: PSEWBDINEPXWQK-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 344.41, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: IRXUABHQJLMTQC-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.48, ALogP 3.66, HBA 5, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1
InChIKey: UPNKCMLDXIQRRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P51136
Assay: Inhibition of Dictyostelium discoideum GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.89, ALogP 4.76, HBA 7, HBD 2, PSA 129.58, QED 0.45
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: VZKSJRYVKJUBMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P51136
Assay: Inhibition of Dictyostelium discoideum GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 4.24, HBA 7, HBD 2, PSA 115.02, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(O)c(-c2ccccc2)c1
InChIKey: KRJOFKFEYDSZAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 311.38, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(C2=NCCO2)c1
InChIKey: DOAANJRARCETMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 290.36, ALogP 3.13, HBA 4, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): COc1ccc2c(c1)oc1c(N)ncnc12
InChIKey: BXPKEYOXQGAPPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.21, ALogP 1.97, HBA 5, HBD 1, PSA 74.17, QED 0.67
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3)ncnc12
InChIKey: JLQHQWRZKXQISY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 4.13, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C)cc3)cccc12
InChIKey: JVIIZMHUVPRWBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 5.65, HBA 3, HBD 1, PSA 34.4, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C)c3)ncnc12
InChIKey: DNYUFWWQVFGQFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)cc1
InChIKey: PCQCTXISGSYMGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 4.14, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: QDTDORITSDQCDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 4.15, HBA 7, HBD 1, PSA 78.64, QED 0.58
Compound (SMILES): COc1cc(Cc2cccc3c2oc2cc(OC)ccc23)cc(OC)c1
InChIKey: FTMKFSWUCIFSGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 5.2, HBA 4, HBD 0, PSA 40.83, QED 0.5
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: LPGMUDUHRONYBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 4.15, HBA 8, HBD 1, PSA 87.87, QED 0.53
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1
InChIKey: CNJNWDNCFPGKQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.52, ALogP 6.55, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl
InChIKey: GFWMYYSJLSUPMD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.89, ALogP 5.88, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: LDHKTVULLKPADL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: COLLXPQODXVGIQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)ccc1Cl
InChIKey: ZSWWJMJGPVWUMG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.81, ALogP 4.84, HBA 2, HBD 2, PSA 62.32, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: FQKXEZIKGBCCDX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.84, ALogP 5.15, HBA 2, HBD 2, PSA 62.32, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: IQTBMDSOBZUIII-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 345.4, ALogP 5.03, HBA 2, HBD 2, PSA 62.32, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)ccc1Cl
InChIKey: QCVCOYWNENRIEG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.26, ALogP 5.49, HBA 2, HBD 2, PSA 62.32, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: MCMWRWKXPXXZAS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.28, ALogP 5.8, HBA 2, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: RYPLJKONCYQJFW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.84, ALogP 5.68, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): N#CC(C#N)=c1c(=O)c2cccc3cccc1c32
InChIKey: WYZUQHDRPNJOCG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 R263A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 51390 nM (pChEMBL 4.289999961853027)
Descriptors: MW 230.23, ALogP 1.71, HBA 3, HBD 0, PSA 64.65, QED 0.59
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: GWTWLBDUTCWFSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 270.36, ALogP 3.93, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C(=O)NCc3ccccc3)c2)cc1
InChIKey: LUYCLSKIFGYZQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.5, ALogP 4.99, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccnnc3)ncnc21
InChIKey: NMOPSVILFGBLLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(C(C)(C)CO)nc21
InChIKey: JSJVSQMHVJPNON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(Cl)nc21
InChIKey: ZBJCJDGVTDSVKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cc3cnccn3)nc21
InChIKey: VOGHSHGSWKPYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.39, ALogP 2.32, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): CC(C)n1c(Nc2cncc(C(C)(C)CO)n2)nc2cncnc21
InChIKey: QANARQAQGBHTKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: UJVJXKMEZMFCNM-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: VGAXWFQZQONAPZ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cl)nc21
InChIKey: PVYDTGBTJLOFKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cncnc3)ncnc21
InChIKey: SQVRWWDOKKXDNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(C(C)(C)CO)nc21
InChIKey: NGDQZHZQUZQYHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Nc3cncnc3)nc21
InChIKey: BUKNIOLWHFXEIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.37, ALogP 2.47, HBA 10, HBD 2, PSA 119.22, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIKey: FWFMLCFXVACEPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(C(C)(C)CO)nc21
InChIKey: KFPJAZJGEGSONG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21
InChIKey: HOJBUXIOEFVBQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(Cl)nc21
InChIKey: YNYDUIJKRGDDNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6