lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIKey: QMGIRPKEAZNXHA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in triglyceride synthesis after 2 hrs by LC/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.52, ALogP 5.21, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIKey: RBWJYHBKWYHRJD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in triglyceride synthesis after 2 hrs by LC/MS analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 441.53, ALogP 5.73, HBA 3, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LDGXQPOCIGRAMC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in triglyceride synthesis after 2 hrs by LC/MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.59, ALogP 6.41, HBA 3, HBD 3, PSA 95.08, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: BZUUUPJMATYANA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.57, ALogP 4.69, HBA 6, HBD 3, PSA 102.59, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: OZLZIPAXURDELS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.6, ALogP 4.83, HBA 6, HBD 3, PSA 102.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)Oc1ccccc1
InChIKey: COAWOLGBXJWLNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.58, ALogP 5.41, HBA 6, HBD 3, PSA 108.58, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: VQWQMCSERGTZMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 510.6, ALogP 4.37, HBA 6, HBD 3, PSA 102.59, QED 0.34
Compound (SMILES): CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
InChIKey: HFXKSCMJQILIDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 3.33, HBA 6, HBD 3, PSA 102.59, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: YADAQXVHBLKOIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.63, ALogP 4.51, HBA 6, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: MWOBEOJMSDHMFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 539.64, ALogP 5.23, HBA 6, HBD 3, PSA 108.58, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: DBDOMJWNBDLGSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 3, PSA 102.59, QED 0.29
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JHEAOACIBKNBHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 555.64, ALogP 4.47, HBA 7, HBD 3, PSA 117.81, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JIJJAEDYERZRJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 553.66, ALogP 5.62, HBA 6, HBD 3, PSA 108.58, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)n[nH]3)cc2)CC1
InChIKey: UYKQCKLULNMAQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.61, ALogP 3.9, HBA 7, HBD 3, PSA 115.48, QED 0.32
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: QSHCYUWYCJJVRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.62, ALogP 4.63, HBA 7, HBD 3, PSA 121.47, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: JOUDYLFKJIFHRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.86, HBA 8, HBD 3, PSA 130.7, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: RRLMXJYNEGEVPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.6, ALogP 3.8, HBA 8, HBD 3, PSA 128.62, QED 0.31
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: JCKZGURUGPXEEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 544.61, ALogP 4.53, HBA 8, HBD 3, PSA 134.61, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: AMJQDHGVBVICLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.61, ALogP 3.76, HBA 9, HBD 3, PSA 143.84, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: WFYFFAMAONWHGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 3.56, HBA 6, HBD 3, PSA 110.43, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: HRNJXVNMZJIOTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.62, ALogP 4.1, HBA 8, HBD 3, PSA 111.3, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWIZDNILTWWLHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.61, ALogP 3.49, HBA 9, HBD 3, PSA 124.19, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: YNZOLBKDNBDZEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.59, ALogP 3.39, HBA 10, HBD 3, PSA 137.33, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: APKGZIMGNRKAIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 4, PSA 131.53, QED 0.24
Compound (SMILES): CCCN(CCC)c1cccc2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: DZYSVTXZFWIZMG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.57, ALogP 6, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): CCCN(CCC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: ZUXROILSBNUMPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.6, ALogP 6.31, HBA 5, HBD 0, PSA 43.82, QED 0.37
Compound (SMILES): CCCN(CCC)c1ccc(CC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: MAPITVFZBHZWOS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.62, ALogP 6.56, HBA 5, HBD 0, PSA 43.82, QED 0.33
Compound (SMILES): COCc1cc(OC)c(-c2nc3c(C)ccc(N(C)C)c3cc2C)c(OC)c1
InChIKey: LGWQIPUHAOTKDG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 4.75, HBA 5, HBD 0, PSA 43.82, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: UBNLUICXZOVIPA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.54, ALogP 5.53, HBA 5, HBD 0, PSA 43.82, QED 0.49
Compound (SMILES): COCc1cc(OC)c(-c2nc3c(C)ccc(N(CC4CC4)CC4CC4)c3cc2C)c(OC)c1
InChIKey: NAHAYGAJVWKZIA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.62, ALogP 6.31, HBA 5, HBD 0, PSA 43.82, QED 0.35
Compound (SMILES): COCCN(C)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: UCJTYINPXLQRJN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.54, ALogP 4.76, HBA 6, HBD 0, PSA 53.05, QED 0.49
Compound (SMILES): CCN(CCOC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: CAPIEHRVAQKUPJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.57, ALogP 5.15, HBA 6, HBD 0, PSA 53.05, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)ccc12
InChIKey: JFHJTHQBLSHFIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.52, ALogP 5.22, HBA 5, HBD 0, PSA 43.82, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(F)cc12
InChIKey: LNUTZRGNLRCTNW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.51, ALogP 5.36, HBA 5, HBD 0, PSA 43.82, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(Cl)cc12
InChIKey: JMUWCILRZHRUPS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation after 30 mins by enzyme immunoassay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.96, ALogP 5.87, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LHUGWXWDPVKZOS-DBXVSBKESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.61, ALogP 1.92, HBA 4, HBD 5, PSA 132.19, QED 0.43
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
InChIKey: OEZSNGIQMOKVLE-OHCFRWENSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.71, ALogP 1.91, HBA 6, HBD 4, PSA 124.57, QED 0.41
Compound (SMILES): O=C(Nc1ccccn1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: NAPZSTOOVHXHKA-UPDNOGQMSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation activity at mGlu4 receptor
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.3, ALogP 2.05, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])C(=O)N1
InChIKey: UFSIAJGUBRRIFP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 489.4, ALogP 0.76, HBA 11, HBD 2, PSA 192.48, QED 0.24
Compound (SMILES): CN(CCO[N+](=O)[O-])C1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RFSACISSBFAKAJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.37, ALogP 1.18, HBA 8, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCO[N+](=O)[O-])CC2)C(=O)N1
InChIKey: GBVUVWPIAISPTQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.45, ALogP 0.87, HBA 9, HBD 2, PSA 143.35, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO[N+](=O)[O-])CC2)C(=O)N1
InChIKey: SOYSLGSCAATJQA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.47, ALogP 2.35, HBA 8, HBD 2, PSA 140.11, QED 0.34
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CO[N+](=O)[O-])CC2)C(=O)N1
InChIKey: SQFVCIISKZFYEN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.44, ALogP 1.96, HBA 8, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCC(CO[N+](=O)[O-])C2)C(=O)N1
InChIKey: BTTWODSMIQJXGA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 454.44, ALogP 1.96, HBA 8, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N(CCO)CCO)C(=O)N1
InChIKey: NVBXFVBQTBCCGL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.4, ALogP 0.33, HBA 7, HBD 4, PSA 128.2, QED 0.47
Compound (SMILES): CN(CCO)C1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: AXYQUZFSLFKHHC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.38, ALogP 0.96, HBA 6, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIKey: JHWSWPBPMTVCRT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.46, ALogP 0.65, HBA 7, HBD 3, PSA 111.21, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO)CC2)C(=O)N1
InChIKey: RIMRTAIVLQRBJS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.47, ALogP 2.13, HBA 6, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: DLDQLFJKMNRZQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.63, ALogP 2.85, HBA 10, HBD 4, PSA 144.42, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: YALRSSKMFGDNEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.62, ALogP 2.76, HBA 11, HBD 4, PSA 157.56, QED 0.23
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: ZNXFJCPQRCAINI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.59, ALogP 3.75, HBA 8, HBD 4, PSA 120.09, QED 0.29
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: OTHGCBQMJAZUIO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.39, ALogP 4.45, HBA 5, HBD 4, PSA 122.28, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3cccc4onc(N)c34)cc2)cc1
InChIKey: CLQXYPGRKPDTES-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.43, ALogP 4.61, HBA 5, HBD 4, PSA 122.28, QED 0.4
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c12
InChIKey: DSGIFSYRDBJSLD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.84, ALogP 4.96, HBA 5, HBD 4, PSA 122.28, QED 0.37
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccccc4)c3)c12
InChIKey: UFPZESBZRBQJGP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.43, ALogP 3.98, HBA 5, HBD 4, PSA 122.28, QED 0.4
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)cc4)c3)c12
InChIKey: GUQUEFLOUDFDFG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.42, ALogP 4.12, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(NC(=O)c3cccc4onc(N)c34)c2)cc1
InChIKey: GTZZCMNHEPBQEO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.45, ALogP 4.29, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12
InChIKey: DCGHMEHENRBEDS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.87, ALogP 4.64, HBA 5, HBD 4, PSA 122.28, QED 0.36
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccccc4F)c3)c12
InChIKey: VJOVUJWFNANXGU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 419.42, ALogP 4.12, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: ZYZLQFUSJAKKPA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.42, ALogP 4.12, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: YRMOYHYKQHTJFI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.42, ALogP 5, HBA 5, HBD 4, PSA 122.28, QED 0.33
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: VVUJAENYXKGABT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.41, ALogP 4.26, HBA 5, HBD 4, PSA 122.28, QED 0.37
Compound (SMILES): NCc1cccc(NC(=O)c2cccc3onc(N)c23)c1
InChIKey: RYNJZHXTYYORJX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 282.3, ALogP 2.12, HBA 5, HBD 3, PSA 107.17, QED 0.68
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNS(=O)(=O)c4ccccc4)c3)c12
InChIKey: OMJMLYDFJTVVNK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 422.47, ALogP 3.14, HBA 6, HBD 3, PSA 127.32, QED 0.44
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: HMILTXGBKHOTFE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.4, ALogP 3.98, HBA 5, HBD 3, PSA 110.25, QED 0.47
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Cc4cccc(F)c4)c3)c12
InChIKey: HTIVLOYRWDRPOV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 418.43, ALogP 3.66, HBA 5, HBD 3, PSA 110.25, QED 0.44
Compound (SMILES): Nc1nsc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: KVUCPVKYUNFTDC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.49, ALogP 5.47, HBA 5, HBD 4, PSA 109.14, QED 0.3
Compound (SMILES): Nc1nsc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: RGPWYKMLXGHNCZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.47, ALogP 4.73, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: OBLJYGNLZAQGGQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.43, ALogP 3.86, HBA 4, HBD 5, PSA 124.93, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: OPHBGODQXKELTE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.42, ALogP 4, HBA 4, HBD 5, PSA 124.93, QED 0.32
Compound (SMILES): Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)cccc21
InChIKey: FLYCRDMYTAJQRM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 432.46, ALogP 3.87, HBA 5, HBD 4, PSA 114.07, QED 0.38
Compound (SMILES): Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cccc21
InChIKey: CNQZSPANPDHALU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 482.47, ALogP 4.75, HBA 5, HBD 4, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12
InChIKey: MGNAPJSCPJHUFP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.88, ALogP 3.54, HBA 6, HBD 4, PSA 126.44, QED 0.38
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIKey: FJGYGQJTRHDGSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.43, ALogP 3.9, HBA 6, HBD 4, PSA 126.44, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(NC(=O)c3ccn4ncnc(N)c34)c2)cc1
InChIKey: OBNJJMRMHFJKPW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.46, ALogP 3.19, HBA 6, HBD 4, PSA 126.44, QED 0.4
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: ITHCVKSAZKJITB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.42, ALogP 3.02, HBA 6, HBD 4, PSA 126.44, QED 0.4
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(Cl)c4)c3)c12
InChIKey: ZRTDVTOMXDEXHC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.88, ALogP 3.54, HBA 6, HBD 4, PSA 126.44, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(NC(=O)c3ccn4ncnc(N)c34)cc2)c1
InChIKey: GVHVALQJSOXQPV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.43, ALogP 3.52, HBA 6, HBD 4, PSA 126.44, QED 0.42
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: YAPXGSJGQVOMEA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.39, ALogP 3.35, HBA 6, HBD 4, PSA 126.44, QED 0.41
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: YBNKCSHNICXYCG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.42, ALogP 2.63, HBA 6, HBD 4, PSA 126.44, QED 0.55
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: JBYKCUNHSBWUPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.43, ALogP 3.27, HBA 7, HBD 4, PSA 126.44, QED 0.42
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CO)CC2)C(=O)N1
InChIKey: MBENXCXDGKNNSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 409.44, ALogP 1.74, HBA 6, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCC(CO)C2)C(=O)N1
InChIKey: GJZJWROSQYQKJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-2 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.44, ALogP 1.74, HBA 6, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): O=C(CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21)NS(=O)(=O)C(F)(F)F
InChIKey: OESHADCPCVOHHX-XDHOZWIPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-layer chromatographic analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.47, ALogP 5.79, HBA 3, HBD 1, PSA 63.24, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1
InChIKey: SCHYNEBURMLCDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 315.37, ALogP 2.66, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N(C)c2nc(-c3cc(NC(C)C)ncn3)cs2)cc1
InChIKey: SQRKGSZJVPRTRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain homogenates after 1 hr
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 383.48, ALogP 3.71, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCF)cc3)n2)ncn1
InChIKey: ONJVXOJTVDZPDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain homogenates after 1 hr
Measurement: Ki = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.49, ALogP 4.05, HBA 7, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCCF)cc3)n2)ncn1
InChIKey: DPLQZLXKLQTGRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of 4-[18F]fluoro-N-[4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl]-N-methylbenzamide from mGluR1 in Sprague-Dawley rat brain homogenates after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.52, ALogP 4.44, HBA 7, HBD 1, PSA 80.24, QED 0.51
Compound (SMILES): CC(C(=O)O)c1ccc(N[C@H]2CCC[C@@H]2O)cc1F
InChIKey: RAPNSCJOLDZWBV-NATIJBFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.3, ALogP 2.34, HBA 3, HBD 3, PSA 69.56, QED 0.78
Compound (SMILES): CC(C(=O)O)c1ccc(NC2CCCC2)cc1F
InChIKey: UYFUQKQAQYFPNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 251.3, ALogP 3.37, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(OC2CCCC2=O)cc1F
InChIKey: KTKCZPLFGOBQDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 266.27, ALogP 2.51, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(OC2CCCC2)cc1F
InChIKey: BMXYLFDEBQVEJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 252.28, ALogP 3.34, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1
InChIKey: MDPMAXSABUPRJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548, ALogP 6.43, HBA 7, HBD 2, PSA 117, QED 0.28
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)C3)cc1
InChIKey: TUNIPVPSVLSKIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.49, ALogP 1.55, HBA 7, HBD 2, PSA 113.52, QED 0.78
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CS(=O)(=O)C3)cc1
InChIKey: IYGRPQSJSHUJLP-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 431.52, ALogP 1.94, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)C3)cc1
InChIKey: IYGRPQSJSHUJLP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.52, ALogP 1.94, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1
InChIKey: LLCAMIQEPODOTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki > 4550 nM (pChEMBL 5.3420000076293945)
Descriptors: MW 431.52, ALogP 1.59, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIKey: NLFYWTSGSCFECR-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki > 4550 nM (pChEMBL 5.3420000076293945)
Descriptors: MW 445.55, ALogP 1.98, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIKey: NLFYWTSGSCFECR-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki > 4550 nM (pChEMBL 5.3420000076293945)
Descriptors: MW 445.55, ALogP 1.98, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1
InChIKey: WYMTXCBVHNGIIC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki > 4550 nM (pChEMBL 5.3420000076293945)
Descriptors: MW 445.55, ALogP 2.23, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CS(=O)(=O)CC3)cc1
InChIKey: LZDMNDUELOWCFW-CALCHBBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.56, ALogP 2.12, HBA 7, HBD 2, PSA 113.52, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@H]5CC[C@@H](C4)O5)n2)CS(=O)(=O)C3)cc1
InChIKey: CHANNKWYSHJTBZ-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated AKT phosphorylation at Ser473 by cell based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 443.53, ALogP 2.08, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5C[C@H]4CO5)n2)CS(=O)(=O)C3)cc1
InChIKey: JPOAQDAFYRTLEO-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated AKT phosphorylation at Ser473 by cell based assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.5, ALogP 1.69, HBA 7, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): COc1ccc2c(c1)Sc1cc(OC)ccc1N2
InChIKey: OZYCUQNWECHWDU-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 507.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 259.33, ALogP 3.91, HBA 4, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): COc1ccc2c(c1)Sc1cc(C#N)ccc1N2
InChIKey: DTFZXCNEWDUDNS-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 254.31, ALogP 3.78, HBA 4, HBD 1, PSA 45.05, QED 0.72
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2
InChIKey: FOAQLYANOPOQFD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 274.3, ALogP 3.81, HBA 5, HBD 1, PSA 64.4, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(Br)ccc1N2
InChIKey: KFBXICLOJQXDAY-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 313.8 nM (pChEMBL 6.5)
Descriptors: MW 323.17, ALogP 4.57, HBA 4, HBD 1, PSA 55.17, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(I)ccc1N2
InChIKey: LCWQTRWYFQITCC-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 441.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 370.17, ALogP 4.41, HBA 4, HBD 1, PSA 55.17, QED 0.39
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2C
InChIKey: VVBPFJNACIRSHD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 37327 nM (pChEMBL 4.429999828338623)
Descriptors: MW 288.33, ALogP 3.84, HBA 5, HBD 0, PSA 55.61, QED 0.62
Compound (SMILES): COc1ccc2c(c1)Sc1cc(N)ccc1N2C
InChIKey: MFTXIGCZNMOPDK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 3928 nM (pChEMBL 5.409999847412109)
Descriptors: MW 258.35, ALogP 3.51, HBA 4, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CNc1ccc2c(c1)Sc1cc(OC)ccc1N2C
InChIKey: PGBZVCNYBQZMLZ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 3329 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.37, ALogP 3.97, HBA 4, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): COc1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C
InChIKey: NJSPPECWSHBLKO-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 10736 nM (pChEMBL 4.96999979019165)
Descriptors: MW 286.4, ALogP 3.99, HBA 4, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2C(C)=O
InChIKey: RQSQPWIBUGPRKQ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 14031 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.34, ALogP 3.75, HBA 5, HBD 0, PSA 72.68, QED 0.62
Compound (SMILES): CC(=O)N1c2ccccc2Sc2cc([N+](=O)[O-])ccc21
InChIKey: SRWCFWYMQYEDIP-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 23491 nM (pChEMBL 4.630000114440918)
Descriptors: MW 286.31, ALogP 3.74, HBA 4, HBD 0, PSA 63.45, QED 0.59