lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1cc(Br)ccc1O)C(=O)N2
InChIKey: NMYWWVYRHFAXHI-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.19, ALogP 2.25, HBA 5, HBD 3, PSA 100.02, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)CC1
InChIKey: GZJNSLMEYSKTPA-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.41, ALogP 3.03, HBA 7, HBD 1, PSA 87.43, QED 0.56
Compound (SMILES): COCCCNc1nccc(-c2c(C)[nH]c3ccccc23)n1
InChIKey: MZDDMOLLGAAVBD-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.37, ALogP 3.38, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(NC(CO)C(C)C)n1
InChIKey: WGKPNAVGGMGMTL-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.4, ALogP 3.36, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(NCCc2c[nH]c3ccccc23)n1
InChIKey: IDAWNFCAFDXMER-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Competitive inhibition of human recombinant PKR
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.46, ALogP 5.07, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(N2CCOCC2)n1
InChIKey: ZZFSPQUVXYVZBC-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: AJSVUPMRZUQVSP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 4.4, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(-c3ccnc(NCCN4CCOCC4)n3)c[nH]c2c1
InChIKey: ONQZNKLIEZTNIM-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 381.44, ALogP 2.16, HBA 7, HBD 2, PSA 92.37, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(-c3ccnc(NCCO)n3)c[nH]c2c1
InChIKey: GDABVIQLKTYCHW-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.33, ALogP 1.82, HBA 6, HBD 3, PSA 100.13, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(C)c(-c3ccnc(NC4CCCC4)n3)c2c1
InChIKey: NSDAFAJEQZDUKI-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.41, ALogP 4.3, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(N2CCCC2)n1
InChIKey: UCLNOBIGZZFHPP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.53, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(N2CCN(c3ccccn3)CC2)n1
InChIKey: ONUYJQFXGBVWOF-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.46, ALogP 3.65, HBA 5, HBD 1, PSA 60.94, QED 0.6
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: ZEDPEYMNHKLBHO-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.91, ALogP 5.05, HBA 4, HBD 1, PSA 48.05, QED 0.5
Compound (SMILES): COC(=O)c1ccc2c(-c3ccnc(SCCN(C)C)n3)c[nH]c2c1
InChIKey: RESGOFFFUMERHK-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 3.07, HBA 6, HBD 1, PSA 71.11, QED 0.42
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(NCc2cccnc2)n1
InChIKey: BCTMUESPJWRRDU-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.38, ALogP 3.94, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(Nc2cccnc2)n1
InChIKey: GUBLLHZACKGVEX-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(Cl)cc2)n1
InChIKey: WSJZCTDJZGZIAP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1ccc(C(N)=O)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIKey: LHJZWNSLAVIXQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.28, ALogP 4.17, HBA 4, HBD 1, PSA 74.32, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N(C)C)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIKey: KOCGXDXBMZBMRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 491.33, ALogP 4.78, HBA 4, HBD 0, PSA 51.54, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c(C)c1
InChIKey: GKBCRGSJKWXMSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1C
InChIKey: XWABHDWTIPOKIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(F)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: ZHMDPZHVXGLTJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 481.27, ALogP 4.26, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Cl)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: WMGLBPVBWOFKHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.72, ALogP 4.78, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(OC)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: DJOXBSFRPYOUFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.3, ALogP 4.13, HBA 5, HBD 1, PSA 69.56, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(C(=O)O)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: ZBAWNBSFOKRECZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.29, ALogP 3.82, HBA 5, HBD 2, PSA 97.63, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(CO)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: WGROYRNAUJEBMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 493.3, ALogP 3.62, HBA 5, HBD 2, PSA 80.56, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(CO)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: JNWRJCWLDQYAJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.3, ALogP 3.62, HBA 5, HBD 2, PSA 80.56, QED 0.55
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: WKESFWWKRDQART-VURMDHGXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.49, ALogP 3.17, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(O)CO
InChIKey: RKUMZEVCWKZXFV-LCLDVOFVSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
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: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): N#CCCc1ccc2c(c1)C1Nc3ccc([N+](=O)[O-])cc3C1CC(=O)N2
InChIKey: IYCHUTRJMZNBCE-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.36, ALogP 3.64, HBA 5, HBD 2, PSA 108.06, QED 0.65
Compound (SMILES): O=C(O)/C=C/c1cccc(Nc2cnc3ccccc3n2)c1
InChIKey: VUKKKRTYXGZLFP-CMDGGOBGSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of rhoA expressed in Escherichia coli BL21 after 1 hr by G-LISA activation based chemiluminescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.31, ALogP 3.47, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): c1ccc2nc(Nc3ccc4c(c3)OCCO4)cnc2c1
InChIKey: HTNFMOMJQUPBLJ-UHFFFAOYSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of rhoA expressed in Escherichia coli BL21 after 1 hr by G-LISA activation based chemiluminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.3, ALogP 3.14, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C(O)CCc1cccc(Nc2cnc3ccccc3n2)c1
InChIKey: ZQJUOYPIXFFTJE-UHFFFAOYSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of rhoA expressed in Escherichia coli BL21 after 1 hr by G-LISA activation based chemiluminescence assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 293.33, ALogP 3.39, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): O=C(O)/C=C/c1cccc(Oc2cnc3ccccc3n2)c1
InChIKey: AWCDTZZQMFUUBK-CMDGGOBGSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of rhoA expressed in Escherichia coli BL21 after 1 hr by G-LISA activation based chemiluminescence assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.29, ALogP 3.52, HBA 4, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(Nc2cccc(Cl)c2)n1
InChIKey: BQLQSBPWPRNBFU-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccccc2Cl)n1
InChIKey: BOFVTRSIQAXJSC-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(F)c(F)c2)n1
InChIKey: LTJDXJWAQOFQTN-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.35, ALogP 4.96, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(NCc2cccnc2)n1
InChIKey: HHIOEAVLBGCWLW-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 349.83, ALogP 4.59, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2cccc(Cl)c2)n1
InChIKey: WDDGPIPVHUVNNS-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.25, ALogP 5.98, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(NC2CCCC2)n1
InChIKey: AIHCHKBEOSNNLJ-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.83, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): COc1ccc(Nc2nccc(-c3c(C)[nH]c4ccc(OC)cc34)n2)cc1
InChIKey: NONAINIKZPCPPP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 360.42, ALogP 4.69, HBA 5, HBD 2, PSA 72.06, QED 0.54
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2-c2ccnc(NC3CCCC3)n2)cc1
InChIKey: DREKZLFTJPAMIG-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.46, ALogP 5.65, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(N2CCCC2)n1
InChIKey: ZPHRLKSOOXFGCC-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.8, ALogP 4.19, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: MHFAEQWEFZACHX-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.36, ALogP 4.82, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)cc1
InChIKey: XTWJVEUGFKGHSO-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.43, ALogP 6.17, HBA 3, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(C)c(-c3ccnc(Nc4ccc(Cl)cc4)n3)c2c1
InChIKey: NIARUGPUHUTYPQ-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.84, ALogP 5.34, HBA 4, HBD 2, PSA 62.83, QED 0.51
Compound (SMILES): c1ccc2c(CCNc3nccc(-c4c[nH]nc4-c4ccncc4)n3)c[nH]c2c1
InChIKey: UICHPPPBILRQKP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 381.44, ALogP 4.06, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: NJHWAIFJPXUVQO-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.96, ALogP 5.08, HBA 5, HBD 2, PSA 60.08, QED 0.47
Compound (SMILES): COCCCNc1nccc(-c2c(C)[nH]c3ccc(Cl)cc23)n1
InChIKey: NTXPFFQYJAPSSK-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.82, ALogP 4.04, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2-c2ccnc(NCc3cccnc3)n2)cc1
InChIKey: SFTXEEPNVPAHDL-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 5.3, HBA 4, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): Fc1ccc(N2CCN(c3nccc(-c4c[nH]c5ccccc45)n3)CC2)cc1
InChIKey: BZRCPNHODFSVAV-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 4.09, HBA 4, HBD 1, PSA 48.05, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(-c3ccnc(NCCN4CCOCC4)n3)c2c1
InChIKey: VILDFORHSQQFIZ-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 2.38, HBA 6, HBD 2, PSA 75.3, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C\c2c[nH]c3ccccc23)N1
InChIKey: WJZHVBZSCOLDKV-BJMVGYQFSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 227.22, ALogP 1.35, HBA 2, HBD 3, PSA 73.99, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
InChIKey: JEZQQOPCGJRMDS-IPBJYNAHSA-N
Target: Elongation factor 1-alpha 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05639
Assay: Binding affinity to eEF1A2 expressed in human MDA-MB-231 cells using 1 uM biotinylated compound immobilized on streptavidin sensor chip by surface plasmon resonance method
Measurement: Kd = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 649.79, ALogP 7.33, HBA 8, HBD 3, PSA 141.48, QED 0.14
Compound (SMILES): CC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1
InChIKey: XDQGSQOIWVSUFW-PMERELPUSA-N
Target: Elongation factor 1-alpha 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05639
Assay: Binding affinity to eEF1A2 expressed in human MDA-MB-231 cells using 1 uM biotinylated compound immobilized on streptavidin sensor chip by surface plasmon resonance method
Measurement: Kd = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 613.72, ALogP 5.75, HBA 7, HBD 3, PSA 132.25, QED 0.17
Compound (SMILES): CCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: CCTSKVJIFBVZPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: QLQDUFVBFAZBGD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2ccc2ncc(-c3ccccc3)cc12
InChIKey: QPITZSXYUYNGGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.51, ALogP 5.22, HBA 4, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)c1
InChIKey: CIWWMNHAJAUGHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.49, ALogP 2.68, HBA 8, HBD 1, PSA 111.77, QED 0.45
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)C(C)(C)C)cc4c(=O)c3c2)cn1
InChIKey: SEKSKAHLHZNVJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.51, ALogP 3.69, HBA 6, HBD 1, PSA 93.95, QED 0.54
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)C(F)(F)F)cc4c(=O)c3c2)cn1
InChIKey: PWEWKROHMINCBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.4, ALogP 3.41, HBA 6, HBD 1, PSA 93.95, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)CCn5ccnc5)cc4c(=O)c3c2)cn1
InChIKey: MFOGSAOKLGJVCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.52, ALogP 2.79, HBA 8, HBD 1, PSA 111.77, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AYNVIPPTDMPZRW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) expressed in human GTL16 cells assessed as inhibition of cell proliferation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.47, ALogP 2.37, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): CCCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1
InChIKey: BKFQRCFTERBBKR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.53, ALogP 3.24, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CC(=O)N5CCOCC5)c4)cc3c(=O)c2c1
InChIKey: AQADDFKTCUJWGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 522.59, ALogP 1.69, HBA 8, HBD 1, PSA 126.73, QED 0.41
Compound (SMILES): CN(C)CCCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1
InChIKey: QIESUVSXDMQLDD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.59, ALogP 2.78, HBA 7, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCCO)c4)cc3c(=O)c2c1
InChIKey: ZWFPZMFOHIGOCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.52, ALogP 2.21, HBA 7, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCF)c4)cc3c(=O)c2c1
InChIKey: ILICPPXYSXACBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.49, ALogP 2.8, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CC(F)CO)c4)cc3c(=O)c2c1
InChIKey: WVIILBJWTUOREO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.51, ALogP 2.16, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): COCC(F)Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1
InChIKey: QQVLTJCDPRETGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.54, ALogP 2.81, HBA 7, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): OC/C=C/c1cccc(Nc2cnc3ccccc3n2)c1
InChIKey: YKSYKTRLMITDHY-GQCTYLIASA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of rhoA expressed in Escherichia coli BL21 after 1 hr by G-LISA activation based chemiluminescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.33, ALogP 3.38, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C(O)/C=C/c1cccc(Nc2ccc3ccccc3n2)c1
InChIKey: YFDCYNHXEICXDU-DHZHZOJOSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of rhoA expressed in Escherichia coli BL21 after 1 hr by G-LISA activation based chemiluminescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 290.32, ALogP 4.08, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: CJNRNWLLZDWPDT-UITAMQMPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 273.29, ALogP 1.19, HBA 5, HBD 1, PSA 63.16, QED 0.82
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ILLXEUXWCCUOCH-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 285.3, ALogP 1.36, HBA 5, HBD 1, PSA 63.16, QED 0.67
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: Q15078
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: Q15078
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: Q15078
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: Q15078
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: Q15078
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: Q15078
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: Q15078
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: Q15078
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: Q15078
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: P06493
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: P06493
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): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2C
InChIKey: UBEWSNYQULDEAG-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [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: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [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): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CC(F)CN5CCCC5)c4)cc3c(=O)c2c1
InChIKey: OHBTXJRSBKFXCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.62, ALogP 3.26, HBA 7, HBD 1, PSA 100.43, QED 0.38
Compound (SMILES): CCN1CCC(n2cc(-c3cnc4ccc5ccc(NS(=O)(=O)N(C)C)cc5c(=O)c4c3)cn2)CC1
InChIKey: FCVDFZKBPJWGKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 506.63, ALogP 3.49, HBA 7, HBD 1, PSA 100.43, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(-c5ccccn5)c4)cc3c(=O)c2c1
InChIKey: LJJNUHXTGGXNRD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 472.53, ALogP 3.21, HBA 7, HBD 1, PSA 110.08, QED 0.42
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIKey: KKTIIYBITFAHGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.42, ALogP 1.76, HBA 6, HBD 2, PSA 119.97, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: LPDWDIUXYGHQGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.44, ALogP 2.02, HBA 6, HBD 2, PSA 105.98, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AEOVORPOZVUOMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.53, ALogP 3.15, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CN(Cc1cnccn1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: GCIOMFVBXHMGAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.55, ALogP 2.73, HBA 8, HBD 1, PSA 122.97, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: CYYXYRAFMGQZTC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.57, ALogP 3.94, HBA 6, HBD 1, PSA 97.19, QED 0.39
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCOCC5)cc4c(=O)c3c2)cn1
InChIKey: PPZHOOPKFAEAIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.51, ALogP 2.14, HBA 7, HBD 1, PSA 106.42, QED 0.51
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCC5)cc4c(=O)c3c2)cn1
InChIKey: LZIMGNJOIGBJMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.48, ALogP 2.51, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1
InChIKey: WZDLFQBBDQTFJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.47, ALogP 2.46, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): COCCCN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NRMBCLVVHWHCEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.55, ALogP 2.77, HBA 7, HBD 1, PSA 106.42, QED 0.4
Compound (SMILES): CN([C@H]1CCOC1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NEDWINMOGNFOQD-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.54, ALogP 2.53, HBA 7, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): CN(C[C@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1
InChIKey: IVWIPVHBADPMSP-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.67, ALogP 2.54, HBA 9, HBD 2, PSA 127.68, QED 0.35
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: OFIIDVYQPHIIQL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: VHKRTWNLRWRPSB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72