lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VWQSUQKPRQPDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.55, ALogP 2.55, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SWLHHASUIJPBPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CIPNCVKDQLDODZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: OIGAZBWYYOZDQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.57, ALogP 3.12, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HCPMOUXUWOUFKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.54, ALogP 2.73, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ZMAZXHICVRYLQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HEQNUTDAQBNSDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.53, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: NIKKNJOVUYAOTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.5, ALogP 2.2, HBA 6, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: LVDMPHOFVUWPIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.48, ALogP 1.81, HBA 6, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JNACLXRVRYBLNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 431.54, ALogP 2.59, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIKey: XOHLGPHQMURXNY-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human H3 receptor by [35S]GTPgamma binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.47, ALogP 2.8, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=C1CC2CCc3cc(OC4CCN(C5CCC5)CC4)ccc3C2=NN1
InChIKey: HATYSQMZVOJUBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 353.47, ALogP 2.87, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: AIQBJVPTNVSUNF-UZUQRXQVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.62, ALogP 5.48, HBA 5, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: ZSFKTFCHCZQVDT-VGOFRKELSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.6, ALogP 5.54, HBA 5, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H]3[C@H](C)CCCN3C(=O)c3nc(C)sc3-c3ccccc3)cccc2o1
InChIKey: VLBRCICIJFGSAX-UZUQRXQVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.63, ALogP 5.84, HBA 5, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: JZHYQAVNBVKWNS-FGZHOGPDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.6, ALogP 5.88, HBA 5, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIKey: BURFUOOYZMGYEH-WZONZLPQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: LHCWXNBUYBMDHF-NHCUHLMSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.57, ALogP 6.08, HBA 5, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-WZONZLPQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c(-c2ccccc2)s1
InChIKey: DOCDYUJINMSGRS-OXQOHEQNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.58, ALogP 5.61, HBA 6, HBD 1, PSA 71.26, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12
InChIKey: MQJFWUUNKXRFOL-UHFFFAOYSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Binding affinity to Escherichia coli KPC-2 assessed as inhibition constant using nitrocefin as substrate by microplate reader analysis
Measurement: Ki = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 373.3, ALogP 3.01, HBA 5, HBD 3, PSA 112.24, QED 0.51
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
InChIKey: CIERPRDYPKVDJO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HepG2 cells assessed as inhibition of IL-6 induced STAT3 translocation incubated for 60 mins by confocal fluorescence microscopy
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 433.46, ALogP 3.22, HBA 6, HBD 4, PSA 141, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)cc4F)nc32)cc1C
InChIKey: SRHZLNJYMTTXBN-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5C (SINGLE PROTEIN), Homo sapiens
UniProt: O60282
Assay: Inhibition of human Kif5C ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.37, ALogP 2.77, HBA 5, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)ccc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: UUVLZGBRJNIVPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.52, ALogP 6.49, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCC(CN1CCCC1)=C2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: YIKZESIGFJDKFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 428.51, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=C(Nc1ccc2nc(CN3CCCC3)ccc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MCXDOOMLRVVNIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.51, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: KLPGSSBKQHEWRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.51, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: GMOFRPHSPZPTTF-TYPXCFOJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 531.02, ALogP 5.87, HBA 4, HBD 1, PSA 64.15, QED 0.46
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GWHYIUBNKJSYCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.96, ALogP 6.4, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: CCQQMKPBDIACQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.95, ALogP 5.8, HBA 4, HBD 1, PSA 58.12, QED 0.42
Compound (SMILES): O=C(Nc1ccc2cc(CN3CCCC3)cnc2c1F)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: FBFVVUFMHULKRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.5, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): Cc1cc2cc(CN3CCCC3)cnc2cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: AQUDLJKDUONUMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1F)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SZYIKBVCDSTRPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.5, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1Cl)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: WDZOVHZBQNDKJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.95, ALogP 6.54, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BSQRGMOOEUYKJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: AGEXLZJKWUQKHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.54, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIKey: BQVQEXPJBUKTFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 6.07, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIKey: NLAHHDDTQFVMAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.57, ALogP 6.37, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: MCELKHDTMQZQBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.99, ALogP 6.71, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant H3 receptor expressed in HEK293T cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O
InChIKey: PESOUNLSPHQJGL-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.45, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIKey: TXFFWCPTQAOPNJ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)cc1
InChIKey: WDTDULZCVFUDMN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.24, ALogP 1.71, HBA 6, HBD 1, PSA 85.97, QED 0.86
Compound (SMILES): COc1ccc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc1
InChIKey: VXFJWJKQYHKUHT-VHMQBOTRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.51, ALogP 6.51, HBA 3, HBD 2, PSA 49.69, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cccc(C(F)(F)F)c2)cc1O
InChIKey: AYXUGNAPZHLRMC-TWCSMJBVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.48, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C#N)cc2)cc1O
InChIKey: NMNWDKDLWCEKGG-XFMQDLBBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.5, ALogP 6.38, HBA 3, HBD 2, PSA 64.25, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(F)cc2)cc1O
InChIKey: HNZQKUZQEQIPDM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.48, ALogP 6.64, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: WZHAQWFZACLGKI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.58, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: VEGKMRUZYWQMBZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.15, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: LBAKRWRQQGNMEB-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor
Measurement: Ki = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O
InChIKey: SPKOQCHHYOCMGR-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1Br
InChIKey: XTPHJLPNQUXWCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 577.41, ALogP 5.99, HBA 7, HBD 1, PSA 87.38, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1C
InChIKey: FIODPWXACNUFML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 512.54, ALogP 5.53, HBA 7, HBD 1, PSA 87.38, QED 0.32
Compound (SMILES): CCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC
InChIKey: DPDFZTKJHYCDSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.57, ALogP 5.79, HBA 7, HBD 1, PSA 87.38, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cn3)c2cc1OC
InChIKey: PYCPSKNKICEHNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC
InChIKey: UMWXVGCBUMYAFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 545, ALogP 5.75, HBA 8, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(OC)c3)ccnc2c1
InChIKey: JZMKNOWKNYJUOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 510.55, ALogP 5.09, HBA 8, HBD 1, PSA 96.61, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: IHKWHSZSPBFQEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: NJPZYQYDYUEVPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 481.51, ALogP 4.48, HBA 8, HBD 1, PSA 100.27, QED 0.38
Compound (SMILES): COc1ccc2c(Oc3cnc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JEDCUDZEGIOLNY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 482.5, ALogP 3.88, HBA 9, HBD 1, PSA 113.16, QED 0.39
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: RYQBKVFFHMNFTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 513.53, ALogP 4.38, HBA 8, HBD 2, PSA 113.4, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CNC(=O)OC(C)(C)C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: SYZOGIWQIHJHKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 613.65, ALogP 5.94, HBA 9, HBD 2, PSA 125.71, QED 0.22
Compound (SMILES): CCN(C)Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: FWXODUHNWANOFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 555.61, ALogP 5.37, HBA 8, HBD 1, PSA 90.62, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YRCSFWQLJFRPEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 567.62, ALogP 5.51, HBA 8, HBD 1, PSA 90.62, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GODJFMYOWZKKJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.62, ALogP 4.77, HBA 9, HBD 1, PSA 103.51, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C(C)(C)N)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: ZKRUOFXSJYQEJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.58, ALogP 5.11, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JLKHWWQNUUOAOS-DEOSSOPVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 553.59, ALogP 5.34, HBA 8, HBD 2, PSA 99.41, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: IBWQJAQFQVORMS-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.59, ALogP 4.6, HBA 9, HBD 2, PSA 112.3, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCCO5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: QPYYLLKCTPKJEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 554.58, ALogP 5.77, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDXRJMINDNMMRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 554.58, ALogP 5.42, HBA 8, HBD 1, PSA 96.61, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDRHWDNTNFXKEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 568.61, ALogP 5.81, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): O=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DLHYGFYTVIBNSH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.46, ALogP 3.89, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)NCC2CCCCC2)cc1
InChIKey: RHBKJXDUKBSXIU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 274.41, ALogP 4.51, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NCC1CCCCC1)Nc1cccc(Cl)c1
InChIKey: VVQOIWWCICBJCG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.77, ALogP 4.04, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: GUYAHWCUVDDCAN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 274.41, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCCCC1
InChIKey: SDFLBLKQMVKOIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 302.3, ALogP 4.04, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCCCCc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: JMNUIXYTYDXDFM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.46, ALogP 5.26, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cc(F)cc(F)c2)cc1O
InChIKey: CXMBWYQWAMLOAS-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.47, ALogP 6.78, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIKey: BBTTUQSLOSGAHM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.49, ALogP 6.21, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccoc2)cc1O
InChIKey: GFHDVIXMSPECPG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 338.45, ALogP 6.1, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccsc2)cc1O
InChIKey: JGJVSEHGKNESFG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.51, ALogP 6.56, HBA 3, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QAXSZRIWQDFFMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 551.6, ALogP 5.07, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: HKGJCZLDFIJHIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QPKFJNSFZBUDOA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cccnc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: AIDASDNWZFQVSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cnccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: DMUUMPYJFUHKCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 545.56, ALogP 4.63, HBA 10, HBD 1, PSA 126.05, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cc(C)on5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BUKHWHCWUHMPKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 548.56, ALogP 5.14, HBA 10, HBD 1, PSA 126.3, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5csc(C)n5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: OSHPEWCCDRPGGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 564.63, ALogP 5.6, HBA 10, HBD 1, PSA 113.16, QED 0.27
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: VLSRGLWQHNMOLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.54, ALogP 5.71, HBA 7, HBD 1, PSA 87.38, QED 0.3
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LBFSRNMRNQGAAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495.54, ALogP 4.96, HBA 8, HBD 1, PSA 100.27, QED 0.34
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LUAWSFFQLRPDPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 509.57, ALogP 5.35, HBA 8, HBD 1, PSA 100.27, QED 0.3
Compound (SMILES): C=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: BZWHAJVPFKNIQF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.58, ALogP 6.26, HBA 7, HBD 1, PSA 87.38, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: HLYLVLPUVNOQHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 527.56, ALogP 4.65, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: VCMSULGORSGFSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.54, ALogP 4.68, HBA 8, HBD 2, PSA 107.61, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BSFOFLYNEZXJRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 511.54, ALogP 3.94, HBA 9, HBD 2, PSA 120.5, QED 0.32
Compound (SMILES): COCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: YKCLPZQBFQBZAH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 525.57, ALogP 4.59, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: OHLUERTUZNIQEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 542.57, ALogP 5.07, HBA 8, HBD 2, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JQKLADMYWZPROY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 525.57, ALogP 4.32, HBA 9, HBD 2, PSA 120.5, QED 0.31
Compound (SMILES): CC[C@H](O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: GYCPBMYHPVDKFK-QFIPXVFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YMFWEIKNDBLHIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.62, ALogP 5.7, HBA 8, HBD 2, PSA 107.61, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: NXVHOYBQFPQTBF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 557.58, ALogP 4.01, HBA 9, HBD 3, PSA 133.63, QED 0.25
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC5CNC(=O)O5)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JJGHHJJQQHUAGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 583.58, ALogP 4.8, HBA 9, HBD 2, PSA 125.71, QED 0.27