lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccccc1F
InChIKey: YKKMWJPRJQDGFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.26, ALogP 2.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1cccc(C(F)(F)F)c1
InChIKey: NNGOCJYFFSOKRY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.27, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1F
InChIKey: ZEHZQOVONKPTFH-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F
InChIKey: YAQRTSUWRLFVKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.15, ALogP 4.21, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F
InChIKey: YAQRTSUWRLFVKP-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.15, ALogP 4.21, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(F)c1
InChIKey: YBVUSESTVXQRGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HFMTXPZDYAOPOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)C(Cc1ccccc1F)Oc1ccc(Cl)cc1
InChIKey: HVZUYEQXUQHOKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1cccc(F)c1)Oc1ccc(Cl)cc1F
InChIKey: HVDJHNLZHYQTLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.7, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Oc1ccc(Cl)cc1F)c1ccccc1
InChIKey: IVGSVJWAEACCDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.68, ALogP 3.68, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): O=C(O)C(Oc1ccc(Cl)cc1F)c1ccc(Cl)cc1
InChIKey: PSMGAHLRUIFDMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 315.13, ALogP 4.34, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnnc2-c2ccccc2)cc1
InChIKey: JVHTWWFLERCBKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.33, ALogP 0.98, HBA 6, HBD 1, PSA 103.76, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HTMKLWJRQWUJON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.36, ALogP 1.29, HBA 6, HBD 1, PSA 103.76, QED 0.78
Compound (SMILES): COc1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DQPBHLYJLRSBKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.36, ALogP 0.99, HBA 7, HBD 1, PSA 112.99, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(F)cc2)cc1
InChIKey: KSWMDKLRILZQJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 319.32, ALogP 1.12, HBA 6, HBD 1, PSA 103.76, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(Cl)cc2)cc1
InChIKey: STTDSULBWXDCHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 335.78, ALogP 1.63, HBA 6, HBD 1, PSA 103.76, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HDGAMZKNYZRNRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.33, ALogP 2, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SXCBTQDADLVWED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.33, ALogP 0.88, HBA 8, HBD 1, PSA 146.9, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PEAUGDFUKONOLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 344.4, ALogP 1.04, HBA 7, HBD 1, PSA 107, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccccc2)cc1
InChIKey: VVZOVHDNUPFYLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.34, ALogP 1.73, HBA 6, HBD 0, PSA 77.74, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HVPWBYVBQDTGGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 314.37, ALogP 2.04, HBA 6, HBD 0, PSA 77.74, QED 0.74
Compound (SMILES): COc1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QNHOMNCDDVPXNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.74, HBA 7, HBD 0, PSA 86.97, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(F)cc2)cc1
InChIKey: IMMTZWSVDJMOQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.33, ALogP 1.87, HBA 6, HBD 0, PSA 77.74, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(Cl)cc2)cc1
InChIKey: ZMWBEISUOBDPDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 334.79, ALogP 2.39, HBA 6, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LQUFPDKZSGCLHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.34, ALogP 2.75, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IDJUCUPFHWACCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 345.34, ALogP 1.64, HBA 8, HBD 0, PSA 120.88, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ITHBVGMYBGVMBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Competitive inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.41, ALogP 1.8, HBA 7, HBD 0, PSA 80.98, QED 0.72
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET-mediated norepinephrine reuptake
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): COc1ccc(C2CN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)CCO2)cc1
InChIKey: TVRVKXWQZDQWCS-NQCNTLBGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 525.44, ALogP 5.59, HBA 7, HBD 1, PSA 79.4, QED 0.36
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(Cn5cccn5)CC4)ncn3)[nH]c2cc1Cl
InChIKey: SAGWHIRLAYZHAU-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.43, ALogP 5.11, HBA 7, HBD 1, PSA 78.76, QED 0.41
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCCC(N5CCc6c(cccc6-c6cccnc6)C5)C4)ncn3)[nH]c2cc1Cl
InChIKey: YBSRGQCJZVKVHS-KEASEGHRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 625.61, ALogP 7.09, HBA 7, HBD 1, PSA 77.07, QED 0.22
Compound (SMILES): C[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIKey: MHZCCOSHJBQIHU-LBAUFKAWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 374.92, ALogP 4.29, HBA 5, HBD 2, PSA 61.28, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C)c1cc(N2CCCC(C(C)(C)O)C2)ncn1
InChIKey: FBTDIZNMTYEIBL-MYJWUSKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.94, ALogP 4.31, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](Nc2cc(N[C@@H](C)c3ccc(Cl)cc3)ncn2)CC1
InChIKey: NOZJPFNQHKLQRH-JQFCIGGWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP assessed as angiotensin 3 cleavage after 8 mins by LC/MS analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.91, ALogP 4.38, HBA 6, HBD 3, PSA 88.17, QED 0.66
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)C4CCCC4)ccc32)CC1
InChIKey: QRADAMBELOIJIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.63, ALogP 4.31, HBA 5, HBD 0, PSA 72.27, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-6 tagged BRD4 expressed in Escherichia coli after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.2, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): CN1Cc2cc(S(=O)(=O)N3CCOCC3)ccc2N(C)C1=O
InChIKey: LFBDSGLXLXJATE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-6 tagged BRD4 expressed in Escherichia coli after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 325.39, ALogP 0.71, HBA 4, HBD 0, PSA 70.16, QED 0.8
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)cnc3c2)ccn1
InChIKey: RMPZMQHKGMSUFK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSFR1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ccc3c2)ccn1
InChIKey: NEHBNDOQIMPXPZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSFR1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 5.82, HBA 5, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: FEGPUMZPRQGWFH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 467.52, ALogP 3.51, HBA 8, HBD 0, PSA 107.92, QED 0.64
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: BTVNNMSDLVBWRW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WPDCHTSXOPUOII-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.56, ALogP 2.72, HBA 10, HBD 1, PSA 132.84, QED 0.63
Compound (SMILES): Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIKey: VIBHJPDPEVVDTB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Induction of GPX4 degradation in human HT-1080 cells measured after 24 hrs
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.33, ALogP 4.75, HBA 6, HBD 0, PSA 92.72, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgamma binding
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-OWWUNANSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C)c1C
InChIKey: FHWPTZQYVNRXMX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.45, ALogP 2.77, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CO)CC2)cc1NC(C)=O
InChIKey: RILUGKNQULOTLJ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.58, ALogP 2.35, HBA 7, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(=O)CCC(=O)O
InChIKey: PXTMNXYTOSYHIH-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.59, ALogP 2.98, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CO)CC2)cc1NC(=O)CCC(=O)O
InChIKey: XXSUTSODZMQCST-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 535.62, ALogP 2.19, HBA 8, HBD 4, PSA 154.5, QED 0.32
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(COC(=O)CCC(=O)O)CC2)cc1NC(=O)CCC(=O)O
InChIKey: PRDHHOYRFMTLDT-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 635.69, ALogP 2.61, HBA 10, HBD 4, PSA 197.87, QED 0.2
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2-c2ccc(C(=O)O)cc2)cc1NC(=O)CCC(=O)O
InChIKey: ZJOBJQWOISSDKX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 542.57, ALogP 3.35, HBA 7, HBD 4, PSA 168.33, QED 0.27
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(C(=O)O)CC2)cc1NC(=O)CCC(=O)O
InChIKey: HCHWOLFSXYTCQR-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.6, ALogP 2.29, HBA 8, HBD 4, PSA 171.57, QED 0.31
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CC(=O)O)CC2)cc1NC(=O)CCC(=O)O
InChIKey: BMIKOSBWXPCSLE-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.63, ALogP 2.68, HBA 8, HBD 4, PSA 171.57, QED 0.28
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1
InChIKey: RLKMGPCSKXTKNK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 407.54, ALogP 0.89, HBA 8, HBD 2, PSA 95.39, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1
InChIKey: ZLYXHAOYNACFLW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q9UVX3
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.56, ALogP 2.38, HBA 7, HBD 2, PSA 92.15, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCCC(N3CCNCC3)C2)nc1
InChIKey: DYBVVKGMMMWRHW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.58, ALogP 1.11, HBA 8, HBD 2, PSA 95.39, QED 0.73
Compound (SMILES): CCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1
InChIKey: AGAPYTXFHCVDOQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.48, ALogP 5.65, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells assessed as induction of GTPgammaS binding
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
InChIKey: AHEOXHOZNNFHHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.47, ALogP 4.41, HBA 4, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21
InChIKey: IVWHDODYYCRXLZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 3.59, HBA 6, HBD 4, PSA 133.8, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIKey: NJVQKXWXRNOABJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.43, ALogP 5.5, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
InChIKey: SLOCMALOQGQDAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIKey: GHICRWADWFXKES-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: VXTXSTJYACXQSO-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.58, ALogP 3.56, HBA 8, HBD 1, PSA 105.76, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIKey: WJTBCUZNVGPRTM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.44, ALogP 4.53, HBA 3, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): CCCOc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c(C)c1Br
InChIKey: UAGMQELKQICEOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.43, ALogP 5.09, HBA 4, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): Clc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1
InChIKey: VHTTWMMNAVRJFP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.39, ALogP 7.35, HBA 3, HBD 0, PSA 25.61, QED 0.32
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)cc1
InChIKey: YNPVBCBDMGLBTR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.37, ALogP 7.5, HBA 3, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccccc23)nc1
InChIKey: ITTNKFJZJUZWPS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 493.36, ALogP 7.02, HBA 3, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cccnc23)cc1
InChIKey: LKCGVBONYVRCLD-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2ccncc23)cc1
InChIKey: HQSUPEKUWPDHCM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)cc(Cl)c2)c2cnccc23)cc1
InChIKey: UZOKWTAIZMGZBS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 509.36, ALogP 6.9, HBA 4, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cc(Cl)ccn2)c2ccccc23)cc1
InChIKey: LFFCKQUVNSOFQR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.91, ALogP 6.24, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): [O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21
InChIKey: ZZLWRNKWIAOSML-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.91, ALogP 5.48, HBA 4, HBD 0, PSA 48.64, QED 0.36
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1ccccc12
InChIKey: UMTQBBVFVBRUPB-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.92, ALogP 5.44, HBA 4, HBD 0, PSA 38.25, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: AXYFDQZWQQKJKV-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 559.39, ALogP 6.09, HBA 5, HBD 0, PSA 68.73, QED 0.39
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
InChIKey: MUMDCFHGPZGRLJ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.91, ALogP 4.84, HBA 5, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: BETJLGYOGFLSBM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.36, ALogP 6.09, HBA 4, HBD 0, PSA 38.25, QED 0.48
Compound (SMILES): CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12
InChIKey: WGLYTPBNDLNJIS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.38, ALogP 6.7, HBA 3, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): CC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
InChIKey: YOXWNCRWJMZYKR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole serum shift assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 503.95, ALogP 6.37, HBA 5, HBD 0, PSA 47.48, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AKAKGASYSHTKEO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 551.45, ALogP 5.74, HBA 5, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: IWYDXTFMQZKWDQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: JFAAIPMIDGMKNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: RCNPFBDHHONVRW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: YYOSPYIXDNDOEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2c(Cl)cccc2Cl)c1
InChIKey: IIMAFQLKHKJWMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: UVPLLAVUYALVGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 615.03, ALogP 6.12, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2C)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: QTTQVVPQPYFLLC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.48, ALogP 6.05, HBA 5, HBD 3, PSA 121.8, QED 0.24