lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C(=O)NO)C2)cc1
InChIKey: VUANPBMJTLCNSC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 485.54, ALogP 0.27, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BUYBIVUAJHJDTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 WT reverse transcriptase using poly(rA)300:oligo(dT)10 as substrate
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JHLMUSUWOQINSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: OYQOWKWBEOPZQB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 398.43, ALogP 3.74, HBA 6, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): COCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: ZCKQZNBYPKNEJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 370.42, ALogP 3.52, HBA 6, HBD 1, PSA 80.99, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
InChIKey: JZVKMPJMTAXOBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 458.57, ALogP 6.11, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2C(=O)NO)cc1
InChIKey: QKXUIPRJJWLPIY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.49, ALogP 0.48, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1
InChIKey: CAPSVCHNNRHIDK-LOACHALJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 415.47, ALogP -0.58, HBA 7, HBD 3, PSA 136.48, QED 0.42
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: LBKLPWXCROFAEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using dTTP as substrate
Measurement: Ki = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSNOTDXLJIXMTC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 576.74, ALogP 5.28, HBA 8, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ICKUJJYNBDMZDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 WT reverse transcriptase using poly(rA)300:oligo(dT)10 as substrate
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 578.74, ALogP 4.82, HBA 6, HBD 3, PSA 99.84, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccc1
InChIKey: KSQAOYHTDJHQEM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was tested for binding affinity against Tachykinin receptor 1 from guinea pig trachea
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.34, HBA 3, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 V196A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cnnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SQUPSEKHAYZJTP-FQLXRVMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 3 receptor (hMC3R)
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: VNYSEWPMOHKCQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 356.77, ALogP 2.73, HBA 6, HBD 2, PSA 109.06, QED 0.57
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DNGGPLKVDUPXFN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.49, ALogP 1.21, HBA 7, HBD 2, PSA 125.48, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C(=O)NO)cc1
InChIKey: XVZWTHXPJUVJAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.52, ALogP -0.13, HBA 9, HBD 2, PSA 159.35, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: VNNNWWNREQUYDU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.69, ALogP 4.64, HBA 8, HBD 1, PSA 92.29, QED 0.41
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIKey: VCRKDNXOGDJUAN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.74, ALogP 5.42, HBA 8, HBD 1, PSA 92.29, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2C(=O)NO)cc1
InChIKey: COEWKMGFIMMVCE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.56, ALogP 2.2, HBA 8, HBD 2, PSA 112.07, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: WQWMOIIWRWXUJY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 415.47, ALogP 0.81, HBA 7, HBD 2, PSA 125.48, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: CRPDTHYTIJXWLZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.49, ALogP 0.78, HBA 7, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIKey: SNGNZNPCCSZZBJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.67, ALogP 4.51, HBA 8, HBD 1, PSA 106.85, QED 0.41
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: WCSWTYSYHRBWDT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.67, ALogP 4.36, HBA 8, HBD 1, PSA 106.85, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: INSQINPAEQOIQL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.42, ALogP 0.31, HBA 7, HBD 2, PSA 129.39, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: FGCFPKFVQOUMFJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.45, ALogP 0.11, HBA 7, HBD 2, PSA 129.14, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: XSGJDCITTFQFMZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.46, ALogP 0.72, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: GOLRDGXHDIYHCN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.48, ALogP 1.08, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: RYRSPABEKSPRKC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 393.44, ALogP -1.16, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)c2ccccc2[nH]1
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 162.15, ALogP 0.22, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): Oc1nncc2ccccc12
InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.15, ALogP 1.34, HBA 3, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: IAENNQHKVZEBQT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 413.5, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(O)cc3)nc12
InChIKey: NIPIEXNSQBQPML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 252.27, ALogP 3.02, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: KZLPIRPQDKFMRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.25, ALogP 2.41, HBA 5, HBD 3, PSA 86.47, QED 0.62
Compound (SMILES): O=C1NCCc2c(OCCCCN3CCCCC3)cccc21
InChIKey: RVOUDNBEIXGHJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.42, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2C(=O)NO)cc1
InChIKey: PQRKDBIFJONDMB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.47, ALogP -0.67, HBA 7, HBD 2, PSA 128.72, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2C(=O)NO)cc1
InChIKey: CCVGKLVIMFBNBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 440.52, ALogP 0.87, HBA 6, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: VPTHOUBPDJAAER-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.51, ALogP -0.76, HBA 7, HBD 2, PSA 122.73, QED 0.47
Compound (SMILES): CCCN(CC1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: PNVLBMRGQMDPBJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.55, ALogP 1.12, HBA 6, HBD 2, PSA 119.49, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OC)c3)CC2C(=O)NO)cc1
InChIKey: GUHYZHHGWPARCR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 464.5, ALogP 1.12, HBA 7, HBD 3, PSA 137.51, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DYVJPNSKJGHBKT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 462.53, ALogP 0.83, HBA 6, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): Nc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FNYTYXJFOSRUTI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.26, ALogP 2.29, HBA 5, HBD 3, PSA 92.26, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(/C(S)=N/Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DEZZFUOGAFLCST-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 464.57, ALogP 1.36, HBA 6, HBD 3, PSA 111.54, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DOIKBNWTWCOTKR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 448.5, ALogP 0.79, HBA 6, HBD 3, PSA 128.28, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c2ccccc21
InChIKey: AYRYPORYMTYECQ-VSGBNLITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 607.18, ALogP 3.42, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VGBVAARMQYYITG-DESRROFGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1623.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YGXMCNARAMUPPX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 357.39, ALogP -0.58, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: QYFKTMNLZHLRIH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.49, ALogP 0.44, HBA 8, HBD 2, PSA 134.71, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: BIRNJUNFRITRFT-PFSKNGSLSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.58, ALogP 0.72, HBA 10, HBD 4, PSA 161.07, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)CC2C(=O)NO)cc1
InChIKey: JDOCJRYXQAWUOO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.47, ALogP 0.61, HBA 8, HBD 2, PSA 138.37, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: PIOYUCHHZSNPQY-NDEPHWFRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 702.32, ALogP 4.49, HBA 7, HBD 0, PSA 110.78, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: JERVARGQNLUPFY-MHZLTWQESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 674.26, ALogP 3.71, HBA 7, HBD 0, PSA 110.78, QED 0.36
Compound (SMILES): CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: YQAKIVVLZWIJRY-MHZLTWQESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.24, ALogP 3.1, HBA 6, HBD 0, PSA 101.55, QED 0.39
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCNCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: XECNSIFQPWQYCT-VWLOTQADSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 602.2, ALogP 2.85, HBA 6, HBD 1, PSA 93.27, QED 0.45
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: FFOFQXPKMMXUCQ-TUXUZCGSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.12, ALogP 4.4, HBA 4, HBD 0, PSA 64.17, QED 0.47
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: XYLTVWHSEAYDPG-NDEPHWFRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.28, ALogP 3.97, HBA 6, HBD 0, PSA 84.48, QED 0.35
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: WLZJEOODSSBWMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human tankyrase1 after 30 mins by spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: JCCRVIZMNYULMQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.57, ALogP 1.51, HBA 6, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: PGAMJHQYVDYIQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.27, ALogP 2.92, HBA 6, HBD 1, PSA 98.38, QED 0.59
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: NSQTWPGTGYHDIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): COc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: XMLHWESTKAFTNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: ZFYWVXBCKVCYOL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 442.54, ALogP 1.17, HBA 6, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(N)=O)CC2C(=O)NO)cc1
InChIKey: KEWGKOQZKWDXBX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 358.38, ALogP -1.05, HBA 6, HBD 3, PSA 142.27, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: KXZZWRQJKQVMKR-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.56, ALogP 2.38, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2C(=O)NO)cc1
InChIKey: WQCOVODIHQDZNG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.53, ALogP 1.68, HBA 8, HBD 2, PSA 142.28, QED 0.38
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: QMHSEIOSCQWTPQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.44, ALogP 2.26, HBA 5, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): Oc1nc(-c2ccccc2)nc2c(O)cccc12
InChIKey: JRDFYUFZPYBDNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FKPMZNSEGYFIDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 283.24, ALogP 2.62, HBA 6, HBD 2, PSA 109.38, QED 0.55
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: RFMIZKCQNUDSTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(OC)c3n2)cc1
InChIKey: QUWZBGKVPVWAEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(C)c3n2)cc1
InChIKey: HTLUBFSSIMOABR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: PFWLEODBNCMHGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.27, ALogP 4.03, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: IZVDXKIUMGJIMC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.58, ALogP 3.8, HBA 8, HBD 1, PSA 98.28, QED 0.45
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1
InChIKey: KQTUYIZQBZEKGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 477.3, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: NDGWYSJFTMSGNY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 315.35, ALogP -0.84, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2C(=O)NO)cc1
InChIKey: GTRBSPVJGOLISO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.38, ALogP -0.49, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-LJQANCHMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in human HeLa cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: YWZUYEWFBPKKSJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.51, ALogP 1.46, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: DNSUFPJFKSCBRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.5, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2o1
InChIKey: GWZLKJUHKRQBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1
InChIKey: BJILZOKLMRTDFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NCc2ccccc2F)Cc2ccc(Cl)cc2)CC1
InChIKey: BHPIELNHPBSWKO-AZKKKJBWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against human melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.17, ALogP 5.62, HBA 4, HBD 1, PSA 72.96, QED 0.31
Compound (SMILES): O=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: ZJWQRJDNLSSQHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIKey: ASVCOSIDAVCXKO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XYFFWTYOFPSZRM-TWNAANEASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.63, ALogP 1.72, HBA 9, HBD 4, PSA 180.27, QED 0.3
Compound (SMILES): Cc1cc2c(nn1)-c1ccccc1C2=O
InChIKey: STADVKHJCBJICA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 196.21, ALogP 2, HBA 3, HBD 0, PSA 42.85, QED 0.55
Compound (SMILES): O=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: LBBIICCAWUTPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.52, ALogP 7.01, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): O=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIKey: CRYKVNWLVHWHOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2c(Cl)cccc2Cl)c1
InChIKey: KBFGHQGPIMECQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.39, ALogP 7.92, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RBEMHPHCMAQKRV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2COc2ccccc2)c1
InChIKey: GKQODGVXWSWQQH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2)c1
InChIKey: UFXYBZCEZHXISE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.37, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: CPNNNLVYEXESBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.71, ALogP 7.1, HBA 5, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: PIOINJDBOJEISJ-TUXUZCGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of 125I-NDP-a-MSH from human Melanocortin receptor 4 after 2 hrs by TopCount microplate scintillation and luminescence counter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.15, ALogP 4.84, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): CC1(C)C2CCC(NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)C1C2
InChIKey: VLJGQKSFQGNOAP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 531.4, ALogP 4.28, HBA 7, HBD 3, PSA 126.31, QED 0.45
Compound (SMILES): CC(CC(=O)O)c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: XBHVHPVSZSYEAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.55, ALogP 7.24, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CC(Cc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: LQHOQNMRXOSDNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.55, ALogP 6.92, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(O)Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: AMSJJJTTZPVHKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.47, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: QVBIPKPYYKRQAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: BWEWSCNBSSRZNC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.52, ALogP 6.86, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIKey: ZREIGNXVVJUIGY-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.15, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: SHXKWDFUPJBYSD-PULAQXAZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1
InChIKey: FHQODQOFYNUYNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.43, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(O)CNc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: SBHIZPSBNTTYFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.51, ALogP 6.16, HBA 4, HBD 2, PSA 58.56, QED 0.36