lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)c(C(C)C)c1
InChIKey: OALGKHYWXMJJMS-FMCGGJTJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 159.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.6, ALogP 5.98, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/c2ccc(N(C)C)cc2)C(=O)O1
InChIKey: XNBAYTBTSHCVGX-AQTBWJFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 356.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.49, ALogP 3.33, HBA 6, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(N(C)C)cc2)C(=O)O1
InChIKey: MLAWLJSNDKWVAB-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.52, ALogP 3.57, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1
InChIKey: MRSXVLQMXNRDLD-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 322.33, ALogP 2.09, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIKey: INRNNNQSIBJAPZ-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.79, ALogP 2.6, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIKey: CJYZNEIGDXRQIW-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.24, ALogP 2.71, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: LBGSSOGVCFPGLZ-XGICHPGQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.78, ALogP 2.74, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: MCUWKSUFJANNRJ-XGICHPGQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.78, ALogP 2.74, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: KDYRTIWDDHTJKT-XGICHPGQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.23, ALogP 2.85, HBA 5, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: GXMVULFRKJINSE-SDQBBNPISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 415.25, ALogP 3.24, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIKey: BRKJIEPIDPJLMN-ZSOIEALJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.39, ALogP 3.75, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: SSQSVBGDCJBGSU-AUWJEWJLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 400.39, ALogP 3.75, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIKey: OYXATRIGFQXFSX-PQMHYQBVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.39, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: HXJZMTIMEUCABI-ZSOIEALJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 400.39, ALogP 3.75, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3ncccc23)cc1
InChIKey: GOUUJVYUPXBGJV-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: VJKZWCDPQVJZPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: IYMDFDVNLSIDNM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.34, ALogP 6.34, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: FKHWOVOSZFVQIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.26, ALogP 4.06, HBA 4, HBD 0, PSA 53.76, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIKey: PBZGGASMZRAVNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 2.7, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: YBJQFYCTDMHHMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.39, ALogP 2.39, HBA 4, HBD 0, PSA 70.83, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: MAGNLXMZRIURLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.83, ALogP 3.04, HBA 4, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: KIPNJULJPCQPFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 396.83, ALogP 3.04, HBA 4, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZHUFUDYDQPNLAL-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZRLUSHCQXOZUBC-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1
InChIKey: PSBZFHDZIVDNLF-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 521.08, ALogP 3.02, HBA 6, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: JBWKACZNLRSQMB-TWJOJJKGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 500.66, ALogP 2.67, HBA 6, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2cccnc2)c1=O
InChIKey: QNUMETKRNAQBDZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.42, ALogP 4.29, HBA 6, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): NC(=O)c1ccc(-n2cccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2=O)cc1
InChIKey: SACMNTKVYLDWMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.46, ALogP 4, HBA 6, HBD 3, PSA 132.1, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O
InChIKey: HIKBFBOLVSINOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.42, ALogP 5.24, HBA 4, HBD 3, PSA 99.87, QED 0.34
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: DPHRUYVHBJQPJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.45, ALogP 5.25, HBA 5, HBD 2, PSA 89.01, QED 0.37
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21
InChIKey: VWBZVMZFOBZQTD-OUKQBFOZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.23 nM (pChEMBL 9.637999534606934)
Descriptors: MW 502.56, ALogP 4.9, HBA 8, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCN(C)CC3)nc21
InChIKey: LHZOGDYGAMOXIH-BUHFOSPRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.23 nM (pChEMBL 9.637999534606934)
Descriptors: MW 515.6, ALogP 4.81, HBA 8, HBD 1, PSA 79.18, QED 0.37
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(-n3ccnc3)nc21
InChIKey: NWUCBGDFEQGJTP-WYMLVPIESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 483.52, ALogP 5.25, HBA 8, HBD 1, PSA 90.52, QED 0.33
Compound (SMILES): COc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
InChIKey: BWHGYXORZLZUIK-BUHFOSPRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 447.48, ALogP 5.07, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1
InChIKey: PJHDLAYUOWOWCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccnc1
InChIKey: NZCFIQMFQCSIJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cccc(C(F)(F)F)c1
InChIKey: RJRVAEFJVUKEER-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.79, ALogP 5.26, HBA 3, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)c1
InChIKey: LVVQLXPSOBFZTG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.82, ALogP 4.55, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCc1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: VJNFWQAQCOXLMV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.52, ALogP 2.86, HBA 11, HBD 1, PSA 157.25, QED 0.4
Compound (SMILES): CCCc1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: HROYOPFZZRTECV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.54, ALogP 3.25, HBA 11, HBD 1, PSA 157.25, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C5CC5)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: RMQBCFUMFGANFC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.53, ALogP 3.18, HBA 11, HBD 1, PSA 157.25, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(CC5CC5)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: FKWBGWZLMJQVTH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.55, ALogP 3.25, HBA 11, HBD 1, PSA 157.25, QED 0.36
Compound (SMILES): CN(C)c1ccc(/C=C2/CC(CO)(COC(=O)C3CCCCC3)OC2=O)cc1
InChIKey: WBUOEZLMAVGYJX-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.48, ALogP 2.94, HBA 6, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C2/CC(CO)(COC(=O)c3ccccc3)OC2=O)cc1
InChIKey: DKVBAXOYYKRRBA-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 653.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 381.43, ALogP 2.67, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: FPXKHLLFINPQDM-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.5, ALogP 2.74, HBA 7, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIKey: OFLLVGNLDKSIDQ-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIKey: PHMDPHKNKUDUOD-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: DTHLMXROKZFFLP-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIKey: ZHXDKTNHRFMRHI-APSNUPSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 496.44, ALogP 5.55, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: BJUMSBYSPRWYAF-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIKey: BKSWBUOCPLRYIZ-ZSOIEALJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 416.39, ALogP 3.63, HBA 6, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1
InChIKey: UYUHHBNFXXNGDT-NDENLUEZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 476.49, ALogP 5.41, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1
InChIKey: RWDYBCZLECMKMI-ZSOIEALJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 350.39, ALogP 2.87, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIKey: VAAUGDOWUMNJBI-ZSOIEALJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.84, ALogP 3.38, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIKey: RZXKQHFKLDMEOJ-ZSOIEALJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.29, ALogP 3.49, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
InChIKey: GQNSETYZJHTWKU-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: GZQQCXUDJSDGDP-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1
InChIKey: JJDKIMFXBUCKOH-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.51, ALogP 4.79, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(C)ccc23)cc1
InChIKey: AKSHDZZBHIEERR-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.5, ALogP 4.93, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: CHWFUCGBBWBYOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 407.38, ALogP 2.3, HBA 6, HBD 0, PSA 113.97, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(c3cc(=O)oc4ccc(C)cc34)CC2)cc1
InChIKey: SCLAVOANNLALMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 350.42, ALogP 3.44, HBA 5, HBD 0, PSA 45.92, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(c3cc(=O)oc4ccc(C)cc34)CC2)cc1
InChIKey: GFXLHTAEMCVYNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 334.42, ALogP 3.74, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)cc(N3CCN(c4ccccc4C)CC3)c2c1
InChIKey: WISLSRMHRCKWLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.42, ALogP 3.74, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: FQYDHXKSMBPNIX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 1.81, HBA 5, HBD 0, PSA 87.11, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(CCO)cc(-c2ccc(F)cc2)c1=O
InChIKey: QBTATHILVDSJQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.48, ALogP 4.71, HBA 6, HBD 3, PSA 109.24, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(C2CC2)cc(-c2ccc(F)cc2)c1=O
InChIKey: VQDHMEATZYVHPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.49, ALogP 6.05, HBA 5, HBD 2, PSA 89.01, QED 0.3
Compound (SMILES): COc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c(=O)c(-c3ccc(F)cc3)c2)cc1F
InChIKey: RWIBXRLRFKBBLR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 582.54, ALogP 6.85, HBA 6, HBD 2, PSA 98.24, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)c1=O
InChIKey: SOMHHZGXBVQXPP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 586.96, ALogP 7.5, HBA 5, HBD 2, PSA 89.01, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cocc(-c2ccc(F)cc2)c1=O
InChIKey: DDPXAYNMHBTSTN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.41, ALogP 5.51, HBA 5, HBD 2, PSA 97.22, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)n1
InChIKey: PGLMTHFDBWHAIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.44, ALogP 5.81, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(OC(C)C)nc21
InChIKey: HMWBDNPYGWPLRR-CCEZHUSRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 475.53, ALogP 5.85, HBA 7, HBD 1, PSA 81.93, QED 0.34
Compound (SMILES): COCCOc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
InChIKey: PXEXUKNUARXICD-BUHFOSPRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 491.53, ALogP 5.09, HBA 8, HBD 1, PSA 91.16, QED 0.26
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCN(C)CC3)nc21
InChIKey: ZBNYUKRKQDQVAN-OBGWFSINSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 514.61, ALogP 5.87, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(Oc3cccnc3)nc21
InChIKey: MCXANZUXLRCMDM-JQIJEIRASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 510.54, ALogP 6.25, HBA 8, HBD 1, PSA 94.82, QED 0.26
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cccc(F)c1
InChIKey: MKIXXPCHZHGLCB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.78, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: YMGSLKNERWLDNK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.24, ALogP 4.89, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cccc(Br)c1
InChIKey: QGMKKPAYVLKVTD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.69, ALogP 5, HBA 3, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)c1
InChIKey: QQNYXAGTHKTAIZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)c1
InChIKey: FWDFANUPSHXNBN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.86, ALogP 4.31, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: GWURHCBAFSQBSE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.54, ALogP 3.42, HBA 11, HBD 1, PSA 157.25, QED 0.38
Compound (SMILES): CC(C)(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: IZXAWMFOUJIWOK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.57, ALogP 3.6, HBA 11, HBD 1, PSA 157.25, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(-c5cccnc5)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: OBUZOPJDMBTCDN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 522.55, ALogP 3.36, HBA 12, HBD 1, PSA 170.14, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: JRHLLUIOJYVERA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.56, ALogP 4.98, HBA 11, HBD 1, PSA 157.25, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: WBLJNTBLCOXPLV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.57, ALogP 3.81, HBA 11, HBD 1, PSA 157.25, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C2/CC(CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1
InChIKey: CTNRCTCQUJORTJ-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 515.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.43, ALogP 3.69, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIKey: FYPSFKVUNBXRFF-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIKey: NTPPEYKJWWEQLA-UNOMPAQXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 405.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.46, ALogP 2.98, HBA 6, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)OCC1(CO)C/C(=C/c2ccc(N(C)C)cc2)C(=O)O1
InChIKey: SMQPUBSDLPNIKR-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 376.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.46, ALogP 2.98, HBA 6, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIKey: WAYXGQQAAJBVKY-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 444.45, ALogP 4.41, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)cc2)C(=O)O1
InChIKey: JOCWHXZDPSIDDS-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 378.44, ALogP 3.65, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIKey: BJOJLGQNFHTPBO-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 394.9, ALogP 4.16, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIKey: PIHGHHLPHXABGM-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 439.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: KFUDNEVMRUDUBU-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: ALYZURDGCDLNCI-MLPAPPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.83, ALogP 3.52, HBA 5, HBD 1, PSA 72.83, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: NNCLYNAYHDFKBV-MLPAPPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.83, ALogP 3.52, HBA 5, HBD 1, PSA 72.83, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: KXVBARMBWFHBKV-MLPAPPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 429.28, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)CC(C)(C)C
InChIKey: XQXQQBOUXDFWOM-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.47, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C
InChIKey: BXISOVMQIGEZCL-MFOYZWKCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 442.47, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(OC)ccc23)cc1
InChIKey: ZVMIOQZOGQWDEA-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.5, ALogP 4.63, HBA 7, HBD 1, PSA 99.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIKey: GMZHLYZRKUZVCL-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.5, ALogP 4.63, HBA 7, HBD 1, PSA 99.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
InChIKey: NUJTUIGACNSSPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(Cl)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIKey: DKWFEIFAARXAGM-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1
InChIKey: GXEFYASNJAKNDH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.75, ALogP 2.24, HBA 4, HBD 0, PSA 67.34, QED 0.75
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1
InChIKey: KLGZHRRNEWCZOG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.2, ALogP 2.35, HBA 4, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ncc(F)cc1F
InChIKey: BBWLECUMIKQXRH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 0, PSA 67.34, QED 0.79
Compound (SMILES): Cc1ccc2oc(=O)cc(N3CCN(c4ccccc4)CC3)c2c1
InChIKey: FYWXEEJKGHDKBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.39, ALogP 3.43, HBA 4, HBD 0, PSA 36.69, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cc(=O)oc4ccc(C)cc34)CC2)cc1
InChIKey: KHKPFXVSTJAJLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.43, ALogP 3.37, HBA 4, HBD 0, PSA 53.76, QED 0.66
Compound (SMILES): NC(=O)c1no[n+]([O-])c1-c1ccccc1
InChIKey: FCJXWSIYGZBVHM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.07, HBA 4, HBD 1, PSA 96.06, QED 0.7
Compound (SMILES): N#Cc1no[n+]([O-])c1-c1ccccc1
InChIKey: WJOXYPNQASUCHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Nc1no[n+]([O-])c1-c1ccccc1
InChIKey: NAIAWBPXNSMQDE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.56, HBA 4, HBD 1, PSA 78.99, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)[n+]1[O-]
InChIKey: QDVLUPLLJVFWGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.43, ALogP 5.05, HBA 4, HBD 2, PSA 93.95, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccc(F)cc2)[n+]1[O-]
InChIKey: UQVQABXFQLZIAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.42, ALogP 5.19, HBA 4, HBD 2, PSA 93.95, QED 0.28
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C(C)C)nc21
InChIKey: HHOVYYSFRMBKPP-CCEZHUSRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 459.53, ALogP 6.19, HBA 6, HBD 1, PSA 72.7, QED 0.35
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCCC3)nc21
InChIKey: DFYOVMKHYAWORB-WUKNDPDISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.57, ALogP 6.72, HBA 6, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(CCC#N)nc21
InChIKey: ROKHIMCJFLHDFE-JQIJEIRASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 470.52, ALogP 5.52, HBA 7, HBD 1, PSA 96.49, QED 0.36
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3ccc(F)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: HRIZDHBBDQTZEK-AUWJEWJLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.4, ALogP 4.95, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BHBOSTKQCZEAJM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)c1
InChIKey: FMFYUFUEHMPOMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.85, ALogP 4.86, HBA 3, HBD 2, PSA 71.09, QED 0.68