lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc(N2CC3CCC(C2)O3)n1
InChIKey: QHOFEIMPDKZGDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.5, ALogP 2.88, HBA 9, HBD 0, PSA 81.43, QED 0.58
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CC3CCC(C2)O3)n1
InChIKey: VTWMWRJHQXVFGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.46, ALogP 2.35, HBA 9, HBD 0, PSA 81.43, QED 0.61
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3CC(=O)OC)c2n1
InChIKey: KKRQKBUIDKROIW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 466.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.42, ALogP 1.64, HBA 8, HBD 2, PSA 125.12, QED 0.45
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIKey: MXILFZWMVNDOIZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.42, ALogP 1.64, HBA 8, HBD 2, PSA 125.12, QED 0.45
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC(=O)OC)cc3)c2n1
InChIKey: IGQZUSMGOFGJIM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 385.42, ALogP 1.64, HBA 8, HBD 2, PSA 125.12, QED 0.45
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)C(=O)OC)c3)c2n1
InChIKey: QYRJPNAQYOAJPI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.45, ALogP 2.21, HBA 8, HBD 2, PSA 125.12, QED 0.44
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CCC(=O)OC)c3)c2n1
InChIKey: FFSXNXNGTLPUQE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.45, ALogP 2.03, HBA 8, HBD 2, PSA 125.12, QED 0.42
Compound (SMILES): CN(C)CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: KSXGYXRHMMQMJD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.54, ALogP 4.18, HBA 4, HBD 1, PSA 48.05, QED 0.6
Compound (SMILES): CNCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: NFSWESOWDXVPBY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.51, ALogP 3.84, HBA 4, HBD 2, PSA 56.84, QED 0.6
Compound (SMILES): N#CCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: QTMSCGPNCBOZCI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.48, ALogP 4.53, HBA 4, HBD 1, PSA 68.6, QED 0.63
Compound (SMILES): NCCCC(=O)N(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: CQYBSHWVZIXIKN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.47, ALogP 3.1, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): O=C(c1ccccc1)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: CSOHPLLDZRUYES-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.49, ALogP 4.65, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: VGTIJERMQPZMKS-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 2.93, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)N(C)Cc1ccccc1
InChIKey: TWDATJUBDIEMDM-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.46, ALogP 3.27, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)O
InChIKey: DPGGXZWZYAWYDA-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 1.69, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCCN1C(C)=O
InChIKey: OBLGYQLICGDPHL-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.32, ALogP 1.78, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OC(C)c1ccccc1
InChIKey: LGSWSRRTZWCPOD-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.45, ALogP 3.91, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(Cc3ccncc3)CC2)nc2ncn(C)c12
InChIKey: WTBGEDQMVGPZMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 470.63, ALogP 4.43, HBA 8, HBD 1, PSA 75, QED 0.46
Compound (SMILES): Cc1cc(OC2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)ncn1
InChIKey: KILBBASWIGWNGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.62, ALogP 4.86, HBA 9, HBD 1, PSA 93.88, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)C1CC1C(=O)O)C(=O)O
InChIKey: USNBSHFADZZDCH-USZIOOFCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 281.2, ALogP -0.9, HBA 5, HBD 5, PSA 158.15, QED 0.38
Compound (SMILES): N[C@@H](CCC[PH](=O)O)C(=O)O
InChIKey: ZHJOHIXDEYEIAU-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 181.13, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: QNBMJPHGJSBCGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 289.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc[nH]n4)ccc2O3)cc2cn[nH]c12
InChIKey: AJCNVEKYUXNXSH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.49, ALogP 3.9, HBA 5, HBD 2, PSA 103.97, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4ccn(C)n4)ccc2O3)cc2cn[nH]c12
InChIKey: OUTOUIHMLWJXDL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.52, ALogP 3.91, HBA 6, HBD 1, PSA 93.11, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)n[nH]1
InChIKey: ZNMOEZVRJKKEJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.52, ALogP 4.21, HBA 5, HBD 2, PSA 103.97, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)co1
InChIKey: JCGKXLHCKHTFOC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.5, ALogP 4.47, HBA 6, HBD 1, PSA 101.32, QED 0.48
Compound (SMILES): Cl.N=C(N)NCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNPNXAZPMZIUBA-DQDNRUGSSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of GST-fused human recombinant PRMT1 after 90 mins by SDS-PAGE based scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.53, ALogP -2.61, HBA 12, HBD 8, PSA 247.77, QED 0.09
Compound (SMILES): Cl.N=C(N)NCCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJQFCIXUZOFNFG-CPQMNCBCSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of GST-fused human recombinant PRMT1 after 90 mins by SDS-PAGE based scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 494.56, ALogP -2.21, HBA 12, HBD 8, PSA 247.77, QED 0.08
Compound (SMILES): C#CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UUGVUWJWRVIDOL-UOYPZJKHSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS assessed as dissociation constant at 100 uM by isothermal titration calorimetry assay
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.42, ALogP -2.24, HBA 11, HBD 5, PSA 185.87, QED 0.3
Compound (SMILES): O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XSXFFJJDVGJPJE-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: COLFJIUDIQYQTR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 2.39, HBA 6, HBD 0, PSA 75.21, QED 0.75
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc2)CC1
InChIKey: FJNRWWDXXUTTCY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.54, ALogP 3.27, HBA 7, HBD 0, PSA 88.35, QED 0.66
Compound (SMILES): COCCN1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: NFOVJGIKZNDICV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.55, ALogP 2.49, HBA 7, HBD 0, PSA 67.37, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: YUAAURBXCAZZNQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.59, ALogP 2.19, HBA 7, HBD 0, PSA 92.28, QED 0.62
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIKey: DRLPSCVXYGOKDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.53, ALogP 2.03, HBA 8, HBD 2, PSA 104.74, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIKey: WIKONSQJGJLYFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.56, ALogP 2.42, HBA 8, HBD 2, PSA 104.74, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1)NC1CC1
InChIKey: UITCJJGEVHFUFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.57, ALogP 2.56, HBA 8, HBD 2, PSA 104.74, QED 0.68
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIKey: JFCKMBPGXIYQDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.59, ALogP 3.31, HBA 9, HBD 2, PSA 117.63, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5CC6CCC(C5)O6)n4)cc3)cc2)CC1
InChIKey: BTQDPEATCSVQBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 611.75, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@H]6C[C@@H]5CO6)nc(N5C[C@H]6C[C@@H]5CO6)n4)cc3)cc2)CC1
InChIKey: VHMSKBYACVOPGE-FPCALVHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.7, ALogP 2.89, HBA 10, HBD 2, PSA 111.22, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)nc(N5C[C@@H]6C[C@H]5CO6)n4)cc3)cc2)CC1
InChIKey: VHMSKBYACVOPGE-FWEHEUNISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 583.7, ALogP 2.89, HBA 10, HBD 2, PSA 111.22, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: HJOMTSHJHSGRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.75, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: BJJWFACJRAPFII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 611.75, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.43
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)c(CC(=O)OC)c3)c2n1
InChIKey: SZPGWKICZLFZKI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 415.45, ALogP 1.65, HBA 9, HBD 2, PSA 134.35, QED 0.4
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OC)ccc3OC)c2n1
InChIKey: BZVBXGORDGUUAR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.45, ALogP 1.65, HBA 9, HBD 2, PSA 134.35, QED 0.4
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CC(=O)OC)c3)c2n1
InChIKey: LCHBDKCICFGKNT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.41, ALogP 1.78, HBA 8, HBD 2, PSA 125.12, QED 0.43
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCC)c3)c2n1
InChIKey: ZBCHPELLPQXWIX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 187.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.45, ALogP 2.03, HBA 8, HBD 2, PSA 125.12, QED 0.42
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)c1
InChIKey: YSIKJTJEIXXRFY-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 525.65, ALogP 5.4, HBA 6, HBD 1, PSA 79.04, QED 0.3
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCCc1ccccc1
InChIKey: LIKCXFMZKWEGDK-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.4, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCC1CCCCC1
InChIKey: YVFSEWHRDYADAH-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.47, ALogP 3.73, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccncc1
InChIKey: YTXOFXGBBAIGFU-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.75, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1Cl
InChIKey: RNZARZIVIVVFRK-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.86, ALogP 4.01, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1cccc(Cl)c1
InChIKey: WYXQXKWJNPAUPH-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.86, ALogP 4.01, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1Nc1nc(NCCc2cnn(C)c2)nc2ncn(C)c12
InChIKey: GOKXMIGSJFUKKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.55, ALogP 4.1, HBA 8, HBD 2, PSA 85.48, QED 0.49
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: VRDAVFHETQPZNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: UQBCHBGORUKRAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: HUZRXZVIBUNCKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): CCC(=O)N(Cc1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: AQTLLNFIIZDSEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.59, ALogP 3.12, HBA 3, HBD 3, PSA 85.45, QED 0.43
Compound (SMILES): CCC(=O)/C(=C\c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-MOHJPFBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)/C(=C/c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-HKOYGPOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)N(Cc1cccc(C)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MZSFZQSYRHNECT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)o1
InChIKey: ZSBGSQQUYYBHSW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.5, ALogP 4.47, HBA 6, HBD 1, PSA 101.32, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: NGINKMCRRVENRK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.53, ALogP 4.78, HBA 6, HBD 1, PSA 101.32, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3c(cn2)OC2(CCN(C(=O)c4ccc5[nH]c(-c6ccn(C)n6)nc5c4)CC2)CC3=O)cn1
InChIKey: OJCZPSYOVCZKPH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 522.57, ALogP 3.4, HBA 9, HBD 1, PSA 123.82, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ncc2O3)cc2cn[nH]c12
InChIKey: SMKSEYJDISZNOS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 456.51, ALogP 3.31, HBA 7, HBD 1, PSA 106, QED 0.5
Compound (SMILES): C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N
Target: Protein-L-isoaspartate(D-aspartate) O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P22061
Assay: Kinetic constant was measured for PMII of Leishmania donovani promastigotes using supernatant (S12) fraction
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: DDBOUEPFMQWUEU-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(F)cc3)CC2)C1
InChIKey: RTWCLJWYDVTGSJ-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: JOIKNLCNOLUIEO-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.57, ALogP 3.85, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)nc2)CC1
InChIKey: WINSVWQOADQKMS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.62, ALogP 2.58, HBA 7, HBD 0, PSA 92.28, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: OTEDYPFTWYZQEE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.62, ALogP 2.58, HBA 7, HBD 0, PSA 92.28, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: ISIGLWUEDMGLON-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.65, ALogP 2.97, HBA 7, HBD 0, PSA 92.28, QED 0.53
Compound (SMILES): COCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: UKWZXIPCKWWPPT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.62, ALogP 1.82, HBA 8, HBD 0, PSA 101.51, QED 0.52
Compound (SMILES): O=C(O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: DVSCTGTUHNALAU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 289.65, ALogP 2.57, HBA 6, HBD 3, PSA 120.9, QED 0.44
Compound (SMILES): COC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: UTYMOZJIQPIDGC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 303.68, ALogP 2.66, HBA 7, HBD 2, PSA 109.9, QED 0.38
Compound (SMILES): CCCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: CJAXPEVRJYPGMK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 331.73, ALogP 3.44, HBA 7, HBD 2, PSA 109.9, QED 0.38
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIKey: UICNECIXFRNYJM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 312.3 nM (pChEMBL 6.5)
Descriptors: MW 387.4, ALogP 0.49, HBA 9, HBD 2, PSA 134.35, QED 0.42
Compound (SMILES): O=C1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
InChIKey: WTCGMGACKXOKHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.84, ALogP 4.05, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C12CCC(O)CC1COc1c(F)ccc(F)c12
InChIKey: WTXUIYHQKGABGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 414.86, ALogP 3.84, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: UPIYDXBFDHHLNA-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 511.62, ALogP 5.09, HBA 6, HBD 1, PSA 79.04, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)cc1
InChIKey: QXCRJOCNSUIZAU-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.65, ALogP 5.4, HBA 6, HBD 1, PSA 79.04, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: YINHHOIJNKUMLH-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.07, ALogP 5.74, HBA 6, HBD 1, PSA 79.04, QED 0.27
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1
InChIKey: CNTWBCWZOSQXHF-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.86, ALogP 4.01, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(C)cc1
InChIKey: MSGAEQCIVBPCTO-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.45, ALogP 3.66, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: NEWZJVWWKZRZLK-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.42, ALogP 4.37, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(S(C)(=O)=O)cc1
InChIKey: RLLKYDIQAAEVAE-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.51, ALogP 2.76, HBA 5, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: WGINRGMRUOSXBR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.43, ALogP 3.45, HBA 5, HBD 2, PSA 85.25, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C)cc1
InChIKey: XHNAUJZGEIMAMV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2nn(-c3ccccc3)cc2C)cc1
InChIKey: BKQOJGQIHOPOAJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3oc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: ZIBSWHKBQDUZFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3sc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: HXOBOMSWNSTKJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)sc3C)c2)cc1
InChIKey: HPRCKBOWJYALMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4Cl)oc3C)c2)cc1
InChIKey: CBAMKUWAFADTHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): O=CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: LVAYTHPNGILWPF-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.33, ALogP 0.72, HBA 4, HBD 2, PSA 70, QED 0.59
Compound (SMILES): COc1cc2c(cn1)OC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)CC2=O
InChIKey: QTGNHBQKKRELGQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.44, ALogP 2.92, HBA 6, HBD 1, PSA 97.41, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2ncccc2O3)cc2cn[nH]c12
InChIKey: SZBATNMOTQEKFQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.42, ALogP 2.91, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12
InChIKey: OBACUGDWDKRTLR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.44, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): Cc1ccc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: KDVKHUDCYWQBMN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.44, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): Cc1n[nH]c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12
InChIKey: AWDUCGUPVPPYFH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.42, ALogP 2.91, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: UNKSWQVJNKCXOO-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.04, ALogP 4.22, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIKey: SVVSTYJIQHCZMG-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 565.04, ALogP 4.22, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: FRLCCKOEQNMAQJ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 599.48, ALogP 4.88, HBA 4, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIKey: ADJIIADSNIOSDG-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 598.59, ALogP 4.59, HBA 4, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)C4CCCCC4)CC3)nc2)CC1
InChIKey: KSWQJRFAXXWGKR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.69, ALogP 3.5, HBA 7, HBD 0, PSA 92.28, QED 0.56
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)CC4CCCCC4)CC3)nc2)CC1
InChIKey: NRCJOYXLUVKQFQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.71, ALogP 3.75, HBA 7, HBD 0, PSA 92.28, QED 0.51
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)c4cccnc4)CC3)nc2)CC1
InChIKey: UTEIJJONULGZNT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.63, ALogP 2.62, HBA 8, HBD 0, PSA 105.17, QED 0.57