lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZRSXGYXDZFHAOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: BXMYDSKKAKYONI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.51, ALogP 3.41, HBA 5, HBD 1, PSA 68.53, QED 0.59
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGGOOAHZHNRLIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LNSVFPNEGUVNHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as reduction in TXB2 generation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): CC(C)c1c(O[C@H]2CCCC[C@@H]2C)cc(CCc2ccccc2)[nH]c1=O
InChIKey: TWHPGIQZGKDNQM-PXNSSMCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.51, ALogP 5.24, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): CCOC(=O)c1c(OC2CCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: JFOOGJRXLQLIGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 3.46, HBA 4, HBD 1, PSA 68.39, QED 0.82
Compound (SMILES): CCOC(=O)c1c(OC2CCCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: JTTBCXFNWHHVQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 80990 nM (pChEMBL 4.090000152587891)
Descriptors: MW 355.43, ALogP 3.85, HBA 4, HBD 1, PSA 68.39, QED 0.8
Compound (SMILES): CCOC(=O)c1c(OC2CCCCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: MXAGGXLTYCNCHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 4.24, HBA 4, HBD 1, PSA 68.39, QED 0.61
Compound (SMILES): CCOC(=O)c1c(OC2CCCCC2Cl)cc(Cc2ccccc2)[nH]c1=O
InChIKey: BJKWBSFFJGSPLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.88, ALogP 4.07, HBA 4, HBD 1, PSA 68.39, QED 0.6
Compound (SMILES): CCOC(=O)c1c(OC2CCCCC2C)cc(Cc2ccccc2)[nH]c1=O
InChIKey: FWOVIMRVMZFCMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.46, ALogP 4.1, HBA 4, HBD 1, PSA 68.39, QED 0.78
Compound (SMILES): CCOC(=O)c1c(OC2CCCC(C)C2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: OTMBEBSONSTDDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.46, ALogP 4.1, HBA 4, HBD 1, PSA 68.39, QED 0.78
Compound (SMILES): CCOC(=O)c1c(OC2CCC(C)CC2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: UWXKSCIDDQISIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 32880 nM (pChEMBL 4.480000019073486)
Descriptors: MW 369.46, ALogP 4.1, HBA 4, HBD 1, PSA 68.39, QED 0.78
Compound (SMILES): CCOC(=O)c1c(OC2C(C)CCCC2C)cc(Cc2ccccc2)[nH]c1=O
InChIKey: IMRFTOQIMMCKAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 37070 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.49, ALogP 4.35, HBA 4, HBD 1, PSA 68.39, QED 0.75
Compound (SMILES): CCOC(=O)c1c(OC2CC(C)CC(C)C2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: LTKIRDKUFBSJQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 73540 nM (pChEMBL 4.130000114440918)
Descriptors: MW 383.49, ALogP 4.35, HBA 4, HBD 1, PSA 68.39, QED 0.75
Compound (SMILES): CCOC(=O)c1c(OC2CC(C)CC(C)(C)C2)cc(Cc2ccccc2)[nH]c1=O
InChIKey: QPHLZDZMLJSDAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.52, ALogP 4.74, HBA 4, HBD 1, PSA 68.39, QED 0.72
Compound (SMILES): CC1CCCCC1Oc1cc(Cc2ccccc2)[nH]c(=O)c1
InChIKey: LGBGXVDJUXORHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 297.4, ALogP 3.92, HBA 2, HBD 1, PSA 42.09, QED 0.93
Compound (SMILES): CC1CCCCC1Oc1cc(Cc2ccccc2)[nH]c(=O)c1Br
InChIKey: PRACLXQGVHQKOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.29, ALogP 4.69, HBA 2, HBD 1, PSA 42.09, QED 0.84
Compound (SMILES): CC1CCCCC1Oc1cc(Cc2ccccc2)[nH]c(=O)c1I
InChIKey: MYABXEXZTGUJKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.29, ALogP 4.53, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CC(C)c1c(OC2CCCCC2C)cc(Cc2ccccc2)[nH]c1=O
InChIKey: BZUWQISDPPBBPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.48, ALogP 5.05, HBA 2, HBD 1, PSA 42.09, QED 0.83
Compound (SMILES): CC(C)c1c(OC2CCCCC2C)cc(Cc2ccc(F)cc2)[nH]c1=O
InChIKey: MUDYHJQHRRARHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.47, ALogP 5.19, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): CC(C)c1c(OC2CCCCC2C)cc(Cc2ccc(Cl)cc2)[nH]c1=O
InChIKey: BPUZMPXCUWYQIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.92, ALogP 5.7, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccc(Cc2cc(OC3CCCCC3C)c(C(C)C)c(=O)[nH]2)cc1
InChIKey: GHRLOSINCJHBPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.51, ALogP 5.06, HBA 3, HBD 1, PSA 51.32, QED 0.77
Compound (SMILES): Cc1ccc(Cc2cc(OC3CCCCC3C)c(C(C)C)c(=O)[nH]2)cc1
InChIKey: IEEKRCLQMYQEAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.51, ALogP 5.36, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): CCOC(=O)c1c(OC2CCCCC2C)cc(CCc2ccccc2)[nH]c1=O
InChIKey: IJPVBUQUHPMPMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.49, ALogP 4.29, HBA 4, HBD 1, PSA 68.39, QED 0.72
Compound (SMILES): CC1CCCCC1Oc1cc(CCc2ccccc2)[nH]c(=O)c1Br
InChIKey: SMXPCJRIDCOTHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.32, ALogP 4.88, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): CC1CCCCC1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I
InChIKey: JOQSOUQPISXBMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.32, ALogP 4.72, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): CC(C)c1c(OC2CCCCC2C)cc(CCc2ccccc2)[nH]c1=O
InChIKey: TWHPGIQZGKDNQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.51, ALogP 5.24, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): CC(C)c1c(O[C@H]2CCCC[C@H]2C)cc(CCc2ccccc2)[nH]c1=O
InChIKey: TWHPGIQZGKDNQM-XLIONFOSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 353.51, ALogP 5.24, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: VKCPJTGJMTXVTH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.88, ALogP 4.03, HBA 5, HBD 1, PSA 78.72, QED 0.6
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1N1CCNCC1)c1ccccc1Cl
InChIKey: UDAPACXOKFFESJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.8, ALogP 2.91, HBA 5, HBD 2, PSA 87.51, QED 0.65
Compound (SMILES): NC1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)C1
InChIKey: PJYBDMFDAJSLOC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.8, ALogP 3.04, HBA 5, HBD 2, PSA 101.5, QED 0.64
Compound (SMILES): NC1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: HEIWDGOGAQQRED-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.83, ALogP 3.43, HBA 5, HBD 2, PSA 101.5, QED 0.63
Compound (SMILES): CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1Cl
InChIKey: BUELYUFPHSYCND-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.84, ALogP 3.5, HBA 5, HBD 1, PSA 78.72, QED 0.59
Compound (SMILES): CC(=O)Nc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIKey: FSQBTKZGKQMDMQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 1.3, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: QQMREAFPDZRCQL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.83, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIKey: MYLOZIMRILOZFD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.41, ALogP 2.91, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: CAKDOAZUWFITOS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.86, ALogP 3.56, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc(O)c2)CC1
InChIKey: YJZGLINFUJXTHC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 2.3, HBA 6, HBD 2, PSA 98.95, QED 0.64
Compound (SMILES): CSC1=CC(=O)c2ccccc2C1=O
InChIKey: GGFFBRRZAKLGFX-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 204.25, ALogP 2.31, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCSC1=CC(=O)c2ccccc2C1=O
InChIKey: LCKZKKVDONIRPE-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.33, ALogP 3.48, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O
InChIKey: LHFKHAVGGJJQFF-UMYNZBAMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 263.38, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Oc1ccc([C@@H]2C[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@@H](O)C4)c3c(O)cc(O)cc3O2)cc1
InChIKey: FWNROEJRQURIKY-VGGRNRAKSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to recombinant VEGFA (unknown origin) measured for 60 seconds by surface plasmon resonance assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.53, ALogP 4.61, HBA 9, HBD 7, PSA 160.07, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(OC(F)(F)F)cc3)CCN1CC2
InChIKey: WCWNXHJYVSNEHQ-YLJYHZDGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor (unknown origin) transfected in CHO cell membranes assessed as increase in cAMP level after 8 mins by flash plate assay in presence of dopamine
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.4, ALogP 3.88, HBA 5, HBD 2, PSA 62.16, QED 0.81
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-QUCCMNQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) transfected in CHO cell membranes assessed as inhibition of forskolin-stimulated cAMP level after 10 mins by flash plate assay in presence of dopamine
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCN1CC[C@](O)(c3ccc(Cl)cc3)C[C@H]21
InChIKey: BZGKXGFGDBPNAC-WOJBJXKFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCN1CC[C@@](O)(c3ccc(Cl)cc3)C[C@H]21
InChIKey: BZGKXGFGDBPNAC-UXHICEINSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: RHYAPXDEVZEEMS-YLJYHZDGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor (unknown origin) transfected in CHO cell membranes assessed as increase in cAMP level after 8 mins by flash plate assay in presence of dopamine
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.85, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: RHYAPXDEVZEEMS-XLIONFOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.85, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of EDTA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): CCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: UQQBSWNPGFGQRN-NSHDSACASA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.46, ALogP 2.62, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CCCC[C@@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: UQQBSWNPGFGQRN-LLVKDONJSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.46, ALogP 2.62, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccc(F)cc3F)nc12
InChIKey: XKDUKZKOPRGUTK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.37, ALogP 2.84, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: ZTKJDTUFILTDQB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Cc1c(F)cccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: VHHSYHKBEDYOKU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C)c(Cl)c1
InChIKey: RMFODXRGDRYSLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.94, ALogP 5.66, HBA 4, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: NXVFABZXYFFUBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 5 mM ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccnc(C)c4)ccc3n2)cc1
InChIKey: KFLXEKIKIYSSNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4OC)ccc3n2)cc1
InChIKey: IRDZVVVHPQDNBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.48, ALogP 3.82, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4C)ccc3n2)cc1
InChIKey: DEKASXFNFSDXEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4Cl)ccc3n2)cc1
InChIKey: WRCBLGSACDRFRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.9, ALogP 4.47, HBA 6, HBD 2, PSA 89.03, QED 0.42
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccccc4)ccc3n2)cc1
InChIKey: RHEWHJNXGKYLNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.47, ALogP 4.42, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4cccnc4)ccc3n2)cc1
InChIKey: MDUKTARDGADIKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4cnccc4C)ccc3n2)cc1
InChIKey: SMWAYHCFNAODNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccc(OC)nc4)ccc3n2)cc1
InChIKey: PKNHHUXYJAVWAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.48, ALogP 3.82, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccc(F)nc4)ccc3n2)cc1
InChIKey: DZNWRPKWTXMVIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 417.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4cncnc4)ccc3n2)cc1
InChIKey: VOXKBFQFHLZTRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.44, ALogP 3.21, HBA 7, HBD 2, PSA 101.92, QED 0.46
Compound (SMILES): COCCNC(=O)c1cccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)c1
InChIKey: DZBKGGPSLAGHOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1C
InChIKey: XFIMTFTVMLQKMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.48, ALogP 4.12, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1F
InChIKey: CLPCUQNASLZOAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: JSQFSGVDRQVIPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.5, ALogP 3.73, HBA 6, HBD 2, PSA 83.04, QED 0.48
Compound (SMILES): CN1CCCC1CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: LZUBRBPDQNOPAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.56, ALogP 4.65, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: LTZRVNRMZXWRRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.54, ALogP 4.26, HBA 6, HBD 2, PSA 83.04, QED 0.45
Compound (SMILES): COCCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: UKKAXPVDQSQDFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.47, ALogP 4.17, HBA 6, HBD 2, PSA 71.96, QED 0.44
Compound (SMILES): COCCN(C)Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: ZNKBTWMPGNYFEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.5, ALogP 4.51, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): CN(C)CCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IHNDVQAJDJUVJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.51, ALogP 4.09, HBA 6, HBD 2, PSA 65.97, QED 0.44
Compound (SMILES): c1cc(-c2ccc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3c2)ccn1
InChIKey: MMCSQTPDMRNXRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 411.51, ALogP 4.91, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COCCC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: MFQLVAIMTGXBSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.48, ALogP 4.43, HBA 6, HBD 1, PSA 80.24, QED 0.48
Compound (SMILES): COCCOc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: ANDINJSVEXTMCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.43, ALogP 4.46, HBA 6, HBD 1, PSA 69.16, QED 0.48
Compound (SMILES): COCCC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: MCKPLODGBCOICL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.45, ALogP 4.41, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FDZFHPSXTIIWQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.43, ALogP 4.42, HBA 5, HBD 1, PSA 71.01, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: QVFDWLFJHGRHCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 355.4, ALogP 4.39, HBA 5, HBD 2, PSA 79.8, QED 0.57
Compound (SMILES): COCCN(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: WTCDINHTJWFNSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 385.47, ALogP 4.52, HBA 6, HBD 1, PSA 63.17, QED 0.5
Compound (SMILES): COCCNC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: GTVDKMPFFQQVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 399.5, ALogP 4.73, HBA 6, HBD 2, PSA 71.96, QED 0.42
Compound (SMILES): COCCC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IDMVTOZYZLLLTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.51, ALogP 4.65, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IDMVTOZYZLLLTD-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.51, ALogP 4.65, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: IDMVTOZYZLLLTD-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.51, ALogP 4.65, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): CC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FSHWAYWSRSSJNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.46, ALogP 4.63, HBA 5, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FSHWAYWSRSSJNF-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.46, ALogP 4.63, HBA 5, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: OQQHJQAFUOXHSI-IQGLISFBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 452.56, ALogP 4.75, HBA 6, HBD 3, PSA 91.83, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)C1CCCCN1C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: DNLHCDOKNZPOJU-ICCFGIFFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 466.59, ALogP 5.1, HBA 6, HBD 2, PSA 83.04, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCCN1CCO)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: RFOGWAWYFJVZET-NFQMXDRXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 496.62, ALogP 4.46, HBA 7, HBD 3, PSA 103.27, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: UQUPPVNCPRBTOT-GCJKJVERSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 452.56, ALogP 4.61, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: AFEZLCYYYAHZRZ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.61, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: VNTPCWOWTJRXIO-MZNJEOGPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.54, ALogP 4.36, HBA 6, HBD 3, PSA 91.83, QED 0.41