lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC1CC1
InChIKey: OBKVROGZKBOQSW-SDQBBNPISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.33, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NC1CCCC1
InChIKey: QCVHGXFDDAVZBK-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.36, ALogP 2.12, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCO
InChIKey: LATJGQBXCNBXAP-POHAHGRESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 289.29, ALogP 0.17, HBA 6, HBD 2, PSA 83.39, QED 0.77
Compound (SMILES): COCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: AWHBOWPNZZVSPD-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 0.82, HBA 6, HBD 1, PSA 72.39, QED 0.66
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCO
InChIKey: DXSGRMSWVFDIRT-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.32, ALogP 0.56, HBA 6, HBD 2, PSA 83.39, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCCCO
InChIKey: DDMNOPXTRPXXIY-LCYFTJDESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 1.34, HBA 6, HBD 2, PSA 83.39, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN1CCOCC1
InChIKey: XWMJILWGGGHVMC-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.4, ALogP 0.51, HBA 7, HBD 1, PSA 75.63, QED 0.79
Compound (SMILES): CC(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ALNRNLPKRKHAJQ-YHYXMXQVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 0.72, HBA 5, HBD 1, PSA 80.23, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: WTULRBFXIGDPPX-POHAHGRESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.31, ALogP 0.26, HBA 7, HBD 1, PSA 106.53, QED 0.47
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]cnc1C)C(=O)N2
InChIKey: FNJRSYMEJOVUCU-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 292.3, ALogP 1.78, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2
InChIKey: ORKOHXAJFGRZCL-LCYFTJDESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.35, ALogP 2.34, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccccc1
InChIKey: FBHZWMCHPUGZRM-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.37, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccc2c(c1)OCO2
InChIKey: YCUFFCKRBVGCAI-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 2.1, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(O)cc1
InChIKey: MMWGSUYGZVUNCC-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.34, ALogP 2.4, HBA 6, HBD 2, PSA 83.39, QED 0.65
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: OZGASTZOHHWYOH-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.36, ALogP 2.7, HBA 6, HBD 1, PSA 72.39, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCO2
InChIKey: BSRSIUKJQSEGFR-MLPAPPSSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.35, ALogP 2.42, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCCO2
InChIKey: AMAGLSOYOINTBJ-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.37, ALogP 2.47, HBA 7, HBD 1, PSA 81.62, QED 0.81
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)CCl)cc32)[nH]1
InChIKey: YRILYOCSQCFEQY-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.79, ALogP 3.19, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccc(C(C)=O)cc32)[nH]1
InChIKey: FXNNXPZDNVYJBC-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.34, ALogP 2.98, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(O)CO
InChIKey: RKUMZEVCWKZXFV-LCLDVOFVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinE expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.39, ALogP 1.94, HBA 6, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2C
InChIKey: UBEWSNYQULDEAG-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 2.37, HBA 3, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): CC#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2
InChIKey: XNSRFCSSCCIJPM-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 2.74, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
InChIKey: SEPHEVMRHYRRLS-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.72, ALogP 2.93, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: KWJAATQOHSNKKF-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 277.28, ALogP 2.08, HBA 2, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: YNNDMPDXHLCLFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: OLFHWLBNRYMRHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: OMYNTAVJGIMZEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: BUKMKYKVQNZQIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: UNFFXYYRKZXWTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: GILABDHBGLUSKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: OUJHBERYAUVLTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.23, ALogP 5.66, HBA 3, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)c1
InChIKey: SUFPUHQDHNFGBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c1
InChIKey: VSHYUOKXZPCJBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)c1
InChIKey: BKBCRSVWCIXPKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)c1
InChIKey: HMPLJYASSILSDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: LAOXQBJHKSGGMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: SYRGMMJIEWOFNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc([N+](=O)[O-])c23)n1
InChIKey: ROBXRDUFZLGKKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)n1
InChIKey: LKDORBUSAGMDHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: YBRPAXPNKCZYHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: MJQJDUKJKFUMEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccccc23)n1
InChIKey: HVRWKGMEVRIHCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.14, ALogP 2.81, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(N)c23)n1
InChIKey: CMFHDFQKVONYPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2[nH]cc(-c3nc(N)ncc3I)c2c1
InChIKey: BKUUPSPVSDKWTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2c(-c3nc(N)ncc3I)c[nH]c2c1
InChIKey: AIBYTTZDYVGOSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(N)cccc23)n1
InChIKey: DYYPBYQGMZIFTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: OFIIDVYQPHIIQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: XFRIJNLVUBEUHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: RPOUFRITOYFTAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: JMIZTNPQJJRDDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: CZKJPGUZYCCIBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: HXWFXXGMKYYPHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: OJPVVBOYJLHWSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: MSLWWRMLJLZMMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: RKCAMRCDULMSHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: UQESBGWHJZQQAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: VHKRTWNLRWRPSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): O=C1NC(NCC2CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: NNLAIIGSWMAAOG-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 285.3, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: CJNRNWLLZDWPDT-UITAMQMPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 259.26, ALogP 0.8, HBA 5, HBD 1, PSA 63.16, QED 0.76
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: OQZNCAIFCVGTSZ-POHAHGRESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.29, ALogP 1.19, HBA 5, HBD 1, PSA 63.16, QED 0.82
Compound (SMILES): CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ILLXEUXWCCUOCH-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.84
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: FSOXXUBGNVMVGH-WQLSENKSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 301.35, ALogP 1.97, HBA 5, HBD 1, PSA 63.16, QED 0.68
Compound (SMILES): CC(C)CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JLSDXZDLSSIKNL-SDQBBNPISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.35, ALogP 1.83, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CC(C)CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: DQUFBQPETORSKP-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.37, ALogP 2.22, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): C=CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ZXBILXRDKWZLIW-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.3, ALogP 1.36, HBA 5, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1
InChIKey: LZOBUTUXJXUMAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 496.61, ALogP 6.44, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
InChIKey: DQACSDIFXYEAFK-DRUWVYPFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 552.6, ALogP 3.03, HBA 11, HBD 2, PSA 163.96, QED 0.31
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: ASVWFAVGLYUDFD-PMACEKPBSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 376.54, ALogP 5.71, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C(N)=O)cc2)c1
InChIKey: PEXNGCNKHRPGFE-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by surface plasmon resonance assay
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: FMYKWJDOTAPBPQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 574.5, ALogP 5.38, HBA 5, HBD 1, PSA 51.71, QED 0.41
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KXOXGMSSGWQNPP-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.53, ALogP 5.77, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIKey: LXEUJQNDOXTGHH-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 522.5, ALogP 4.84, HBA 5, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.79, ALogP 2.63, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2scc(C)c2-c2nc(C)n[nH]2)cc1
InChIKey: LXZLCVFQXWMBJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.42, ALogP 3.34, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(-c3ccncc3)cc2)n1
InChIKey: LRMJMUNRVWCGNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.48, ALogP 4.39, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: JXLXJDMNSAFVFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.61, ALogP 4.59, HBA 6, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3nccnc23)n1
InChIKey: UBQAXNUSTYBVJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.43, ALogP 3.27, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3ncccc23)n1
InChIKey: YPUXXNJBUOZMOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.45, ALogP 3.88, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: HQBDXBBDGWHRLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.42, ALogP 3.57, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)CN2C(=O)CCc3ccccc32)n1
InChIKey: UNUTTXCETMYXRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.46, ALogP 3.07, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JCKBTQZTGPJTII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.3, ALogP 3.21, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: ZOUZXNPDTXVSEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.85, ALogP 3.1, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: WNRCGOJLZOLSJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.42, ALogP 2.32, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: GLVDZCDUMFNCFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: MYLVKAPPYVXQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1
InChIKey: VINQLWACVZJJIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: IHBXLESUKAAQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: BUCXDWXDBZUFMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: XCGZBGKVXSQTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: YRZASYCIZSWCKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: WVJCBUXADPESMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: MDZIRNPRVJEHHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Cl)cc2)c1
InChIKey: UPJCPFBYPSSQEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Br)cc2)c1
InChIKey: QGRMQUFALFJLGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 292.13, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: KMYHPILDAZPTQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3
InChIKey: FJGOVJXGOUSTAU-DHUJRADRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in BHK cells
Measurement: Ki = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 671.84, ALogP 3.31, HBA 9, HBD 2, PSA 118.83, QED 0.33
Compound (SMILES): COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O
InChIKey: QXSMBSQHYONEJF-UMSFTDKQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in BHK cells
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 643.83, ALogP 3.45, HBA 8, HBD 2, PSA 109.6, QED 0.33
Compound (SMILES): O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4ccc(O)c(O)c4)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1
InChIKey: CGMQDMKDINCGOB-NJYVMNEESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H3N2 neuraminidase
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 490.42, ALogP 3.56, HBA 10, HBD 5, PSA 170.8, QED 0.27
Compound (SMILES): CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: MDUUCQWIJPWQQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 417.9, ALogP 2.69, HBA 7, HBD 1, PSA 99.41, QED 0.63