lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(Oc1ccc(Cl)cc1F)c1ccccc1
InChIKey: IVGSVJWAEACCDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 315.13, ALogP 4.34, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIKey: HWLGHEIVNKULQQ-SLKVGHROSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor (unknown origin)
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 395.45, ALogP 3.72, HBA 3, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1
InChIKey: WPTLQOYLIXWRNN-SLKVGHROSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor (unknown origin)
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 95, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnnc2-c2ccccc2)cc1
InChIKey: JVHTWWFLERCBKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): COc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1
InChIKey: HGYMFQIRBBERRX-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.45, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): CSc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1
InChIKey: FCZVDWWPWKSMOW-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.52, ALogP 5.99, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)cc1
InChIKey: SGXUDRZYPONHCS-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.45, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): COc1ccccc1-c1cc(C(C)(C)C)cc(C(C)C)c1CO
InChIKey: OTDBVKIKXYCVDI-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.45, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CO
InChIKey: CRTLFEMUURZLGO-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 300.42, ALogP 5.41, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccc(-c3ccccc3)cc2)c1CO
InChIKey: MAUQDQHFSQYTAL-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.53, ALogP 6.93, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccccc2)c1CO
InChIKey: ZMXWCYHNACLITP-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 282.43, ALogP 5.27, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2cccc(N(C)C)c2)c1CO
InChIKey: GERNXALRDMYNPZ-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.5, ALogP 5.33, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)cc1
InChIKey: BDAIQJBPEMJZLQ-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.45, ALogP 5.58, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccc(Cl)cc2)c1CO
InChIKey: PPFRYTLOYPZADB-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 316.87, ALogP 5.92, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): Cc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1
InChIKey: GTUKAFVZSHMPTA-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 296.45, ALogP 5.58, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCO[C@@H](c5ccccc5)C4)ncn3)[nH]c2cc1Cl
InChIKey: FKXVSBIQOOSQRA-FCHUYYIVSA-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 495.41, ALogP 5.58, HBA 6, HBD 1, PSA 70.17, QED 0.4
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCO[C@H](c5ccccc5)C4)ncn3)[nH]c2cc1Cl
InChIKey: FKXVSBIQOOSQRA-VXKWHMMOSA-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 495.41, ALogP 5.58, HBA 6, HBD 1, PSA 70.17, QED 0.4
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 using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 497.43, ALogP 5.11, HBA 7, HBD 1, PSA 78.76, QED 0.41
Compound (SMILES): Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCC(c5ccccn5)C4)ncn3)[nH]c2cc1Cl
InChIKey: CXDNQPJUUNBWSE-FXMQYSIJSA-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 480.4, ALogP 5.39, HBA 6, HBD 1, PSA 73.83, QED 0.42
Compound (SMILES): OC1(c2ccccc2)CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1
InChIKey: FFXCQZRQXRRULB-BWDMCYIDSA-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 495.41, ALogP 5.1, HBA 6, HBD 2, PSA 81.17, QED 0.41
Compound (SMILES): CC(C)(O)C1CCCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)C1
InChIKey: HOYMHTLWFXKARS-PKDNWHCCSA-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 475.42, ALogP 4.99, HBA 6, HBD 2, PSA 81.17, QED 0.55
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), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 388.94, ALogP 4.31, HBA 5, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): C[C@H](Nc1cc(N[C@H]2CC[C@H](c3ccccc3)CC2)ncn1)c1ccc(Cl)cc1
InChIKey: CCILFHZZYUBIAX-XJABCFGWSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.96, ALogP 6.44, HBA 4, HBD 2, PSA 49.84, QED 0.49
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 using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.91, ALogP 4.38, HBA 6, HBD 3, PSA 88.17, QED 0.66
Compound (SMILES): C[C@H](Nc1cc(N[C@H]2CC[C@H](NS(C)(=O)=O)CC2)ncn1)c1ccc(Cl)cc1
InChIKey: DMOWCFXVNPALTB-JQFCIGGWSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 423.97, ALogP 3.58, HBA 6, HBD 3, PSA 96.01, QED 0.63
Compound (SMILES): COC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIKey: RGKOHNGIQMKDQR-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 503.59, ALogP 4.93, HBA 6, HBD 0, PSA 81.5, QED 0.56
Compound (SMILES): COCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIKey: WJIGHUGYXGIACQ-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 517.61, ALogP 4.34, HBA 6, HBD 0, PSA 81.5, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C=O)CC1
InChIKey: UVVGIEDUPSDPEP-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 391.54, ALogP 3, HBA 5, HBD 0, PSA 72.27, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIKey: FJTPINLYFOCQFC-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 405.56, ALogP 3.39, HBA 5, HBD 0, PSA 72.27, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCS(=O)(=O)CC1
InChIKey: CGBAMDDQAJQKSL-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 412.58, ALogP 2.95, HBA 6, HBD 0, PSA 86.1, QED 0.77
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CC1CCN(C=O)CC1
InChIKey: NGPRAOCZAUSXAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.58, ALogP 3.39, HBA 5, HBD 0, PSA 72.27, QED 0.68
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CC4CC4)ccc32)CC1
InChIKey: LAWMMCAFBSZWCM-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 431.6, ALogP 3.78, HBA 5, HBD 0, PSA 72.27, QED 0.72
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CC1CCS(=O)(=O)CC1
InChIKey: WYOQPSLZYOPQBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 2676 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.62, ALogP 3.34, HBA 6, HBD 0, PSA 86.1, QED 0.71
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)C4CCCC4)ccc32)CC1
InChIKey: QRADAMBELOIJIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.63, ALogP 4.31, HBA 5, HBD 0, PSA 72.27, QED 0.7
Compound (SMILES): COCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIKey: FEVKIXALEHGMMS-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 435.59, ALogP 3.01, HBA 6, HBD 0, PSA 81.5, QED 0.7
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCO)ccc32)CC1
InChIKey: ZXNXVLWQTMVGIP-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 435.59, ALogP 2.75, HBA 6, HBD 1, PSA 92.5, QED 0.75
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1
InChIKey: WHHUKRUIJNQEMC-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 471.6, ALogP 4.56, HBA 5, HBD 0, PSA 72.27, QED 0.52
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccncc4)ccc32)CC1
InChIKey: DZQCLSBGAFCGER-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 454.6, ALogP 3.82, HBA 6, HBD 0, PSA 85.16, QED 0.6
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3nccs3)ccc2n1CC1CCN(C=O)CC1
InChIKey: XLOZYEAFPMDCKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.6, ALogP 3.49, HBA 7, HBD 0, PSA 85.16, QED 0.56
Compound (SMILES): CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4nccs4)ccc32)CC1
InChIKey: QSQPBQDPYZUXET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.63, ALogP 3.88, HBA 7, HBD 0, PSA 85.16, QED 0.59
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His-6 tagged BRD3 expressed in Escherichia coli after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His-6 tagged BRD3 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(Nc4ccc(OC(F)(F)F)cc4)ncc3c2)ccn1
InChIKey: QYLKLGMZRAJRJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.4, ALogP 4.82, HBA 7, HBD 2, PSA 98.26, QED 0.43
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Oc5ccccc5)cc4)ncc3c2)ccn1
InChIKey: DXCFCPLDEWZTNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 5.71, HBA 7, HBD 2, PSA 98.26, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(-c5cccnc5)cc4)ncc3c2)ccn1
InChIKey: GKKSHWWDZSJINW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.49, ALogP 4.98, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): O=C(NCCO)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)ncc3c2)ccn1
InChIKey: ZXNPMBHLDKWRRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.32, ALogP 4.05, HBA 7, HBD 3, PSA 109.26, QED 0.37
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)ncc3c2)ccn1
InChIKey: INCNZIQEIQYEPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.46, ALogP 5.54, HBA 7, HBD 2, PSA 92.27, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)cnc3c2)ccn1
InChIKey: RMPZMQHKGMSUFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf V600E mutant-mediated Erk phosphorylation in human SK-MEL-28 cells after 4 hrs by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.52, ALogP 3.51, HBA 8, HBD 0, PSA 107.92, QED 0.64
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: CETAULDFJQHIIO-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.54, ALogP 3.46, HBA 8, HBD 1, PSA 110.72, QED 0.69
Compound (SMILES): Cc1cc(S(C)(=O)=O)cnc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: KVKXUDOKQOIWMV-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): Cc1nc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)ccc1S(C)(=O)=O
InChIKey: VSAANDHHKMNLAM-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): Cc1ncccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: ATSNUQSZCLQENO-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.47, ALogP 3.62, HBA 7, HBD 1, PSA 89.47, QED 0.84
Compound (SMILES): Cc1c(Nc2cccnc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: IXBDPGUFMYIKLN-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.44, ALogP 3.31, HBA 7, HBD 1, PSA 89.47, QED 0.86
Compound (SMILES): Cc1ccncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: SFJAFRSDVYDKBZ-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIKey: CXRMSAPWFHEBME-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.48, ALogP 3.98, HBA 7, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): Cc1c(Oc2cncc(F)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: ZUWGPGNNDQQCAD-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.42, ALogP 3.5, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1c(Oc2cncc(C#N)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: LWVXVGBYQXXVPH-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 397.44, ALogP 3.23, HBA 8, HBD 0, PSA 110.46, QED 0.76
Compound (SMILES): COc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIKey: MYMOQKFPODBRKH-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.48, ALogP 3.68, HBA 8, HBD 0, PSA 95.9, QED 0.7
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: IEPIPSYKEORVPM-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.54, ALogP 3.07, HBA 9, HBD 0, PSA 120.81, QED 0.63
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), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WDWMROZWFVKIOA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.53, ALogP 2.72, HBA 9, HBD 1, PSA 123.61, QED 0.71
Compound (SMILES): Cc1cc(S(C)(=O)=O)ncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: OXQHYPOOQFVCIO-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.54, ALogP 3.07, HBA 9, HBD 0, PSA 120.81, QED 0.63
Compound (SMILES): Cc1cc(S(C)(=O)=O)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: FYQLIQARPIHJIX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): Cc1cnccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: ZVBQBROWGCHSPG-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): CCc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: HEKRYOXGMAACSE-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 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.59, ALogP 3.28, HBA 9, HBD 1, PSA 123.61, QED 0.64
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), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 479.56, ALogP 2.72, HBA 10, HBD 1, PSA 132.84, QED 0.63
Compound (SMILES): CCOc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: APWQZAPNNAEDMQ-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 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 493.59, ALogP 3.11, HBA 10, HBD 1, PSA 132.84, QED 0.58
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: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 475.33, ALogP 4.75, HBA 6, HBD 0, PSA 92.72, QED 0.39
Compound (SMILES): O=C(CN1CCCCC1)c1ccc(OCCCN2CCCC2)cc1
InChIKey: QFXRDTKVBAKOIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 330.47, ALogP 3.22, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)c1ccc(OCCCN2CCCC2)cc1
InChIKey: PFHIUTOSTQBJMW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.44, ALogP 2.07, HBA 5, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QFXISHZAOOVQGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.47, ALogP 2.46, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CC1(C)CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: JLUGUIFHAKMKNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.5, ALogP 2.84, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: NXDIBXSCMJUVAU-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.5, ALogP 2.08, HBA 6, HBD 0, PSA 51.24, QED 0.46
Compound (SMILES): COC[C@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: NXDIBXSCMJUVAU-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.5, ALogP 2.08, HBA 6, HBD 0, PSA 51.24, QED 0.46
Compound (SMILES): CC(C(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1)N1CCOCC1
InChIKey: OEJBVIZWLDOGAU-QNSVNVJESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 360.5, ALogP 2.84, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIKey: BHDCLPFWVQAYDG-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.53, ALogP 3.23, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): C[C@@H]1CN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)C[C@H](C)O1
InChIKey: DZJJAQHTKRVCIB-QRVBRYPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.53, ALogP 3.23, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): Cc1cc(OCCCN2CCC[C@H]2C)ccc1C(=O)CN1CCOCC1
InChIKey: HKLCANBVCCQDBG-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 360.5, ALogP 2.76, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CC1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(CCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: NOURAPILDFIPLX-UHFFFAOYSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 510.59, ALogP 2.65, HBA 8, HBD 4, PSA 132.72, QED 0.21
Compound (SMILES): COc1ccc(C2=NN(CCCCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-UHFFFAOYSA-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 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-OWWUNANSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Competitive antagonist activity at beta2-adrenoceptor in guinea pig tracheal ring in the presence of N-(5-((1R)-2-(4-(4-(3,4-dimethoxyphenol)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)butylamino-1-hydroxyethyl)-2-hydroxyphenyl)formamide
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-XUNZJTMSSA-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: MZTWQKXZMWWZFH-UHFFFAOYSA-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 552.67, ALogP 3.82, HBA 8, HBD 4, PSA 132.72, QED 0.16
Compound (SMILES): COc1ccc(C2=NN(CCCCCCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: FUMSMBXWHGSXJH-UHFFFAOYSA-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.7, ALogP 4.21, HBA 8, HBD 4, PSA 132.72, QED 0.14
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C)c1C
InChIKey: FHWPTZQYVNRXMX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.45, ALogP 2.77, HBA 5, HBD 1, PSA 73.22, QED 0.93