lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: PXXRUTHYKIZABM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1nc(Nc2cc[nH]n2)c2ccccc2n1
InChIKey: ARXFXYZAYWAJKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)c1
InChIKey: JKMKOWWGHUKUTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: YNQODBVQNIEYOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccccc1-c1nc(Nc2cc[nH]n2)c2ccccc2n1
InChIKey: FHJGHEFNWWKQAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)c1
InChIKey: AEFWYAYAEQSTQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: RCFHUMWIPSPLDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc[nH]n2)nc(-c2ccccc2)n1
InChIKey: YLMKDUHUYYITGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.33, ALogP 2.73, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc[nH]n2)nc(-c2ccccc2)n1
InChIKey: UUQMPLRTSFFUHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.35, ALogP 2.96, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: XXOBXNIDTITKIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.36, ALogP 3.04, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: QYZCKEQZGXBBSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: YXACXIGVXNTPOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: PUMIHMXZIPWOKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: KWKLGZKSENJGLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: SFJBXXJTMGDYNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccccc3[N+](=O)[O-])n2)n[nH]1
InChIKey: JHVMOSZMDRINOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc([N+](=O)[O-])c3)n2)n[nH]1
InChIKey: HZKIIUFULFKKEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: GYXIFIORIDAIKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc(N)c3)n2)n[nH]1
InChIKey: LWDGITWCANNPPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 2.38, HBA 8, HBD 3, PSA 108.22, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(N)cc3)n2)n[nH]1
InChIKey: KWFNPPHHKZGWMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.46, ALogP 2.38, HBA 8, HBD 3, PSA 108.22, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: GNRYZPQYVFGSTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.36, ALogP 3.17, HBA 6, HBD 3, PSA 104.82, QED 0.6
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: QSZZYXSIXKCFOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.39, HBA 6, HBD 3, PSA 104.82, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: UKXJZXRDIMDNFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.48, ALogP 2.61, HBA 8, HBD 3, PSA 111.3, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: OMPWDOPFNFAZHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2.84, HBA 8, HBD 3, PSA 111.3, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1
InChIKey: YSDVIELCIGNUOI-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 491.6, ALogP 2.85, HBA 9, HBD 3, PSA 114.54, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/C(F)(F)F)cc3)n2)n[nH]1
InChIKey: YNBIJOCUCVAGRN-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.5, ALogP 3.85, HBA 8, HBD 3, PSA 111.3, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: LVURDXDDOIWLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: KCNQTQGWGMNITR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.99, HBA 8, HBD 3, PSA 111.3, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: ADAREYJDNCHIMX-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 527.63, ALogP 3.7, HBA 9, HBD 3, PSA 114.54, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccc(Br)cc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: XIAZJEJGKJRHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.43, ALogP 4.53, HBA 8, HBD 3, PSA 111.3, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1
InChIKey: UGPMQXFFYNSPKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.55, ALogP 3.68, HBA 8, HBD 3, PSA 128.37, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: UMEGSGXZXLWQMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.54, ALogP 3.64, HBA 7, HBD 3, PSA 102.07, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XAHPALMHNPFXGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LXFJUSIWCMBIBJ-XTUVKROYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 502.58, ALogP 3.13, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: MTDJJMFQQXOEPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIKey: ALSJOMXUZWBKMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.87, ALogP 2.8, HBA 8, HBD 4, PSA 116.99, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 504.62, ALogP 3.54, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: YKDGQNXRKZSZOG-ICYYRSKXSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 474.52, ALogP 2.35, HBA 10, HBD 5, PSA 145.54, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O
InChIKey: UIGJXMQBTZRJST-MJKPMQHNSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 500.56, ALogP 2.89, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNFalpha-induced TNFR activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): CCc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: MBJXNRMFNNYLBI-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 2.2, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: ADSRAQFBQNFKGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 464.96, ALogP 4.45, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIKey: HJOAVUHTQSUCDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.94, ALogP 4.73, HBA 7, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: UITZSWYAMHHKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.84, ALogP 3.34, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: VGGHHCZNCHDRRO-VFNWGFHPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.45, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: RBSXDYUYROTACT-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 2.76, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)n[nH]c3c2)c1
InChIKey: OXWUJGZFQZCUPU-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1
InChIKey: IXFIHZIZFSCBSU-UVAXCULCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 787.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 604.24, ALogP 7.76, HBA 5, HBD 0, PSA 45.25, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)C(=O)C2
InChIKey: USOMPACWXVKBTM-NYRHXDHDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 590.21, ALogP 7.37, HBA 5, HBD 0, PSA 45.25, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc(Br)cc3F)c2c1)NO
InChIKey: DFKQAHYOXDWTAQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 503.37, ALogP 5.66, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3cccc(Cl)c3F)c2c1)NO
InChIKey: LYWPEQFLYUJPIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.92, ALogP 5.56, HBA 5, HBD 4, PSA 103.35, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: DHMRFGYKNXQOFG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 420.51, ALogP 5.07, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1)NO
InChIKey: HUKJAHRJEYMMCE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 456.55, ALogP 5.92, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(F)c1
InChIKey: QLJIGRZNVRDVNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 40.88 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.5, ALogP 5.21, HBA 5, HBD 4, PSA 103.35, QED 0.2
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(Cl)c1
InChIKey: IJGUAWCQKOESOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 29.91 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.96, ALogP 5.72, HBA 5, HBD 4, PSA 103.35, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(Br)c1
InChIKey: QNXRAIMDOJFMKD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.41, ALogP 5.83, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccccc3F)c2c1)NO
InChIKey: AGZGHJKLKCIIAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 10.95 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.48, ALogP 4.9, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): COCCN(CCOC)c1nccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12
InChIKey: DQDJACHWFFEAQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 446.55, ALogP 3.12, HBA 7, HBD 3, PSA 113.02, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(N3CCOCC3)c2c1)NO
InChIKey: DTLWMGPSWXSCIY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 400.48, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CC(C)N1CCN(c2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)CC1
InChIKey: KUEFYQRLDVPNAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.58, ALogP 3.55, HBA 6, HBD 3, PSA 97.8, QED 0.3
Compound (SMILES): COCCCNc1nccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12
InChIKey: MGLLPZGTTQFMEG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 13.59 nM (pChEMBL 7.869999885559082)
Descriptors: MW 402.5, ALogP 3.47, HBA 6, HBD 4, PSA 112.58, QED 0.23
Compound (SMILES): CCCCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: CIMZZSMMMYOQJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 32.06 nM (pChEMBL 7.489999771118164)
Descriptors: MW 387.48, ALogP 3.59, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): CCN(CC)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: ZAKBEXUJXNNGOJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys-(epsilon-acetyl)-AMC as substrate after 3 hrs
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.55, ALogP 3.13, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: UNVXFKBEOYZFQY-CIASHKIISA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by Dixon plot analysis
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 761.95, ALogP 2.62, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(N)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: KMBKABLVXRIFIY-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 586.76, ALogP -1.44, HBA 7, HBD 8, PSA 226.64, QED 0.06
Compound (SMILES): CNC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: ZPZZMQJJIONMHU-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 600.79, ALogP -1.18, HBA 7, HBD 8, PSA 212.65, QED 0.06
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: ZTVVPWQVJFSRNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.08, ALogP 3.48, HBA 8, HBD 2, PSA 153.74, QED 0.36
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: ZOIYKGRBSHHKHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 585.11, ALogP 3.79, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: CWLSBWCZNQYTAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 601.11, ALogP 3.49, HBA 9, HBD 2, PSA 162.97, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: FEWNXBXHOAZCSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 589.07, ALogP 3.62, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Cl)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: MHJVDJCHGQODBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 605.53, ALogP 4.14, HBA 8, HBD 2, PSA 153.74, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: NSAZHLULDCZWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 649.98, ALogP 4.25, HBA 8, HBD 2, PSA 153.74, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCNC(=O)C4)CC3)cc1)C(=O)C2
InChIKey: BZZYIHQWCXHSMZ-FMSKOOSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 645.24, ALogP 6.24, HBA 6, HBD 1, PSA 74.35, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P56950
Assay: Inhibition of dog MDM2 by TR-FRET assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2
InChIKey: VZDNISKFMYZWGF-YFMCWZQFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 660.26, ALogP 5.98, HBA 7, HBD 0, PSA 78.45, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIKey: QCZBNRNLGNLUDF-YFMCWZQFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.26, ALogP 5.98, HBA 7, HBD 0, PSA 78.45, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1cnc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIKey: PNRKMBJQIFDKIH-BXKNEMSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 661.25, ALogP 5.37, HBA 8, HBD 0, PSA 91.34, QED 0.3
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1144.39
Compound (SMILES): Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: MTUMFLJDHUBKMO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.29, ALogP 4.51, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: ATEBPIVIGFANOA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 292.29, ALogP 4.22, HBA 4, HBD 1, PSA 63.58, QED 0.57