lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)O)c2C)ncc1C(F)(F)F
InChIKey: QKDNNKDYURKFJQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.34, ALogP 2.56, HBA 7, HBD 3, PSA 87.89, QED 0.77
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
InChIKey: IKBCWJODRQLGHR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.76, ALogP 2.9, HBA 7, HBD 3, PSA 87.89, QED 0.76
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3n2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)CC3)cc1S(=O)(=O)C(F)(F)F
InChIKey: DDDMRTKQCKWLKN-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 931.57, ALogP 7.74, HBA 12, HBD 2, PSA 132.77, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZLPUERMAGNHUAF-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 928.57, ALogP 8.44, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZURNBNBFNSFMLM-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 946.56, ALogP 8.58, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): CC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIKey: SFKFJKZVOGQGAY-MGCITJBXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 942.6, ALogP 9, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RVPIQONYXJWUJE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 50780 nM (pChEMBL 4.289999961853027)
Descriptors: MW 494.96, ALogP 5, HBA 6, HBD 0, PSA 89.18, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFXVKWGREWRRKD-WRTIUAHLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 800.79, ALogP 2.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNXLTWJJQOCPST-NELKFLMZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JDTRKSJSYDEMPH-NELKFLMZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PYYUZHFPNHCPFF-WWMNZPEASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 51050 nM (pChEMBL 4.289999961853027)
Descriptors: MW 745.93, ALogP 1.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJNQGXKNVICPPM-BWYLNIMESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 730.91, ALogP 1.82, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VYEBALSIYGLDQK-SLUOTGAWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.8, ALogP 3.12, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DQAFMWNUWPQTCF-HCFKQQSISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHFCNJRCPHQUJR-HCFKQQSISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 748.9, ALogP 1.96, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUYYIIPPKOFYIZ-HCFKQQSISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(OC)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFGFGQJXMSOQBV-QGKNMGTPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 760.94, ALogP 1.83, HBA 9, HBD 8, PSA 248.44, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1c[nH]c(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DYZQJZQNKVTHAE-WYYWQTAUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 734.88, ALogP 1.85, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3cccc(F)c3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: MXTWRKHZUFCQBT-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 707.21, ALogP 3.76, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3ccc(F)cc3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: BYCWVNJASODVBC-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 707.21, ALogP 3.76, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3ccc(Cl)cc3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: QAYRNLSMECGJNB-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 723.67, ALogP 4.28, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1ccccc1Oc1ccnc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: ZMZKVCNYLQEQNG-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 703.25, ALogP 3.93, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3cccc(Cl)c3)ccn2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: LVLIAMXNRSCKEL-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 758.11, ALogP 4.93, HBA 9, HBD 6, PSA 202.03, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD14 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFXVKWGREWRRKD-WRTIUAHLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 800.79, ALogP 2.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNXLTWJJQOCPST-NELKFLMZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JDTRKSJSYDEMPH-NELKFLMZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PYYUZHFPNHCPFF-WWMNZPEASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 745.93, ALogP 1.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJNQGXKNVICPPM-BWYLNIMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 730.91, ALogP 1.82, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VYEBALSIYGLDQK-SLUOTGAWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 799.8, ALogP 3.12, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DQAFMWNUWPQTCF-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHFCNJRCPHQUJR-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 748.9, ALogP 1.96, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUYYIIPPKOFYIZ-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(OC)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFGFGQJXMSOQBV-QGKNMGTPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 760.94, ALogP 1.83, HBA 9, HBD 8, PSA 248.44, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1c[nH]c(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DYZQJZQNKVTHAE-WYYWQTAUSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 734.88, ALogP 1.85, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3cccc(F)c3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: MXTWRKHZUFCQBT-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 707.21, ALogP 3.76, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3ccc(F)cc3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: BYCWVNJASODVBC-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 707.21, ALogP 3.76, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3ccc(Cl)cc3)ccn2)nn1-c1ccc(Cl)cc1
InChIKey: QAYRNLSMECGJNB-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 723.67, ALogP 4.28, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1ccccc1Oc1ccnc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: ZMZKVCNYLQEQNG-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 703.25, ALogP 3.93, HBA 9, HBD 6, PSA 202.03, QED 0.06
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCc2cc(Oc3cccc(Cl)c3)ccn2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: LVLIAMXNRSCKEL-VMPREFPWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 758.11, ALogP 4.93, HBA 9, HBD 6, PSA 202.03, QED 0.05
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD14 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFXVKWGREWRRKD-WRTIUAHLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 800.79, ALogP 2.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNXLTWJJQOCPST-NELKFLMZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JDTRKSJSYDEMPH-NELKFLMZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PYYUZHFPNHCPFF-WWMNZPEASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 745.93, ALogP 1.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJNQGXKNVICPPM-BWYLNIMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 730.91, ALogP 1.82, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VYEBALSIYGLDQK-SLUOTGAWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 799.8, ALogP 3.12, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DQAFMWNUWPQTCF-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHFCNJRCPHQUJR-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 748.9, ALogP 1.96, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUYYIIPPKOFYIZ-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(OC)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFGFGQJXMSOQBV-QGKNMGTPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 760.94, ALogP 1.83, HBA 9, HBD 8, PSA 248.44, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1c[nH]c(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DYZQJZQNKVTHAE-WYYWQTAUSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 734.88, ALogP 1.85, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): FCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
InChIKey: JUZPAOCERXMLMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.43, ALogP 4.06, HBA 4, HBD 0, PSA 28.85, QED 0.64
Compound (SMILES): CCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
InChIKey: GSTDNNNJOIXTTB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.46, ALogP 4.5, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)C2)cc1
InChIKey: ALHRVGZKDIGNOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.45, ALogP 4.45, HBA 4, HBD 0, PSA 28.85, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: AXXXOGSGNKVKOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.13, ALogP 3.45, HBA 4, HBD 2, PSA 109.54, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(O)c1
InChIKey: UHYWVEURSKDJJI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using S-tetralol as substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.24, ALogP 2.34, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(O)c1
InChIKey: QRGCIJVRPSXXNA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 291.69, ALogP 3, HBA 3, HBD 3, PSA 86.63, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2cccc(O)c2)c(C(=O)O)cc1OC
InChIKey: HJZFMYQOUXCRHT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 317.3, ALogP 2.36, HBA 5, HBD 3, PSA 105.09, QED 0.78
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(O)c1
InChIKey: RLQDLAXIDYUFND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.24, ALogP 2.25, HBA 5, HBD 3, PSA 129.77, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(O)c1
InChIKey: NTURBAOVFJKLGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using S-tetralol as substrate by fluorimetry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.14, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: KSIXRVNXJULFCW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 364.2, ALogP 3.8, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: IIZIUXVAXYFYCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.25, ALogP 4.58, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCCCOc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1[N+](=O)[O-]
InChIKey: LPANIPHXDYNVBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 358.35, ALogP 3.72, HBA 5, HBD 2, PSA 118.77, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2ccccc2)ccc1OCC(=O)O.N.N
InChIKey: ARTHGIDLAZTYCH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bak BH3 peptide binding to GST-tagged human Bcl-xL after 3 hrs by Western blotting-based GST pull-down assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.75, ALogP 8.49, HBA 3, HBD 2, PSA 83.83, QED 0.16
Compound (SMILES): Cl.Nc1ncnc2c1c(-c1ccc3ncccc3c1)nn2CC1CCNCC1
InChIKey: JGFLRUPGUGIYCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.44, ALogP 2.62, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: XVNMHFWMJGUHNU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: HINNPKPBDUZREH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.42, ALogP 3.99, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEGXZNWQZSCMSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: USCHMMYHVNRFLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: SWKWXUPXEKTLCQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.45, ALogP 4.38, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZCJWZBQSYOQFSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl
InChIKey: SGRXIOQCKTXPRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: URILZZJWKKNOQH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NOYFGGJAHMGDAM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.51
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: RGFMFVXNKFASHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.43, ALogP 4.37, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: LYYHRVQELGGWRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.79, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: GGDWEBYHVTTZDH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): CCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: LWEKHNSANUEZFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEPFOJJXXMIXHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.48, ALogP 4.84, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: UDGRPBXQESKDLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.5, ALogP 5.02, HBA 6, HBD 1, PSA 78.85, QED 0.53
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: UPBRENWRUHEEQK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.26, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: MQBKXZYDDYHVLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.48, ALogP 4.99, HBA 6, HBD 1, PSA 78.85, QED 0.48
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: VCDVZFNOJYSKBX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphor imaging method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.41, HBA 7, HBD 2, PSA 90.88, QED 0.42