lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3ccccc32)cc1
InChIKey: VKEKMIKRPJWXHO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 249.32, ALogP 2.97, HBA 2, HBD 2, PSA 54.8, QED 0.54
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: PDGLHDNSYURVOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cccc2C(=O)NO)cc1
InChIKey: YIIGCCOQJNYBNF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.55, ALogP 1.39, HBA 7, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): COC(=O)C1CCCN1Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CFEKPCYWRLBSBI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.54, ALogP 1.78, HBA 8, HBD 2, PSA 125.48, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KYJHBJPEBQLNOM-GVLQVIKUSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.49, ALogP 2.05, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WLZOCGMSLPOOIC-ULUNDTCASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): CC1=CCC(CC(O[Si](C)(C)C(C)(C)C)c2ccccc2I)C(=O)CC1
InChIKey: LOQZXJRMCXAAID-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Tested for inhibitory activity against gastric H+, K+-ATPase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 484.49
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: GBTYEOLOCAQPPZ-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 620.7, ALogP 4.4, HBA 7, HBD 4, PSA 155.53, QED 0.17
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: KAWWLMXURZRINX-NDEPHWFRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 590.68, ALogP 4.39, HBA 6, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: CLEAZBBIJLPKIP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 560.65, ALogP 4.38, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): C/C=C/[C@H](CC(=O)O)NC(=O)CN(CCCOC)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: WLIMZAMCORVXBU-VURDRKPISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.62, ALogP 3.58, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
InChIKey: KULAYTGUTXCHSV-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.58, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: GBTYEOLOCAQPPZ-MHZLTWQESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.7, ALogP 4.4, HBA 7, HBD 4, PSA 155.53, QED 0.17
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: KAWWLMXURZRINX-NDEPHWFRSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 590.68, ALogP 4.39, HBA 6, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of platelet-derived growth factor receptor (PDGF-R) from NIH 3T3 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: CLEAZBBIJLPKIP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.65, ALogP 4.38, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): C/C=C/[C@H](CC(=O)O)NC(=O)CN(CCCOC)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: WLIMZAMCORVXBU-VURDRKPISA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.62, ALogP 3.58, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
InChIKey: KULAYTGUTXCHSV-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.58, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VPAAYYSCJUHANG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 404.25, ALogP 5.18, HBA 6, HBD 1, PSA 76.4, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor (PDGF-R) in human aortic smooth muscle cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3Cl)ncn2)cc1
InChIKey: YXVXFUBOIUONRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as reduction in store-operated calcium entry after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13507
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NCc1c[nH]c2ccccc12
InChIKey: HHYJJFFVZCZRNO-OAQYLSRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: NDGXLFMTOPBCAY-NRFANRHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): Cc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)c1
InChIKey: HZZRADCXFWEWAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 2.43, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)cc1OC
InChIKey: JVPAAHOIVMGKJI-NSHDSACASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP -0.3, HBA 5, HBD 4, PSA 137.98, QED 0.26
Compound (SMILES): CCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: CSMRGHZZEGLTNF-WDJPJFJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 1, PSA 88.54, QED 0.66
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)c2ccco2)cc1
InChIKey: PWNGGMWHTATATP-BULFRSBZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.43, ALogP 3.7, HBA 6, HBD 1, PSA 98.44, QED 0.65
Compound (SMILES): O=C(O)C1=NN2C(=O)Nc3ccccc3C2C1
InChIKey: WVASWHNMKDOZPG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 231.21, ALogP 1.42, HBA 3, HBD 2, PSA 82, QED 0.77
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2
InChIKey: HRCUWZDVXSESHX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 293.67, ALogP 1.91, HBA 5, HBD 3, PSA 104.45, QED 0.78
Compound (SMILES): CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1
InChIKey: LELMLDBIODSMGN-DRQJHZCHSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 802.69, ALogP 7.57, HBA 7, HBD 2, PSA 121.88, QED 0.12
Compound (SMILES): CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
InChIKey: CSFDFVPOTXBNHQ-UMALNLIZSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 784.7, ALogP 7.43, HBA 7, HBD 2, PSA 121.88, QED 0.12
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)Nc2ccccc2)cc1
InChIKey: KEBMJEIVAFVSMB-NKKJXINNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 460.49, ALogP 4.5, HBA 5, HBD 2, PSA 97.33, QED 0.58
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](Oc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIKey: IXWOZWSRUIASSZ-HPUMGSKDSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 741.87, ALogP 7.3, HBA 7, HBD 2, PSA 104.81, QED 0.09
Compound (SMILES): Cc1cc(C)c(C)c(N2C(=O)c3ccccc3C2=O)c1C
InChIKey: IPJVHLKFRAXJAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.34, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](SCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIKey: SGCFWYDGTFIUFP-YWQLYGLQSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 755.89, ALogP 7.99, HBA 7, HBD 2, PSA 112.65, QED 0.1
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(N)=O)cc1
InChIKey: CQNUXGPALBHTAC-RYGJVYDSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 398.42, ALogP 1.75, HBA 6, HBD 2, PSA 111.32, QED 0.76
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3cccc(C(=O)c4ccccc4)c3)cc2)S1
InChIKey: DAVJMHALHVVXBS-QBSJFJIVSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 721.84, ALogP 7.14, HBA 7, HBD 2, PSA 121.88, QED 0.11
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](SCc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIKey: JKBRMMKNLHNFOI-YWQLYGLQSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 771.96, ALogP 8.16, HBA 7, HBD 2, PSA 95.58, QED 0.08
Compound (SMILES): CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: WMLOLADEYUIUJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 311.26, ALogP 2.75, HBA 3, HBD 0, PSA 64.41, QED 0.75
Compound (SMILES): CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
InChIKey: KSTGYGUALIWURS-JSQBRMMTSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 794.95, ALogP 8.22, HBA 7, HBD 2, PSA 115.89, QED 0.09
Compound (SMILES): CC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1
InChIKey: NSZHSSWJSHQWOO-NSUADLPSSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 841.98, ALogP 9.6, HBA 7, HBD 2, PSA 121.88, QED 0.09
Compound (SMILES): CC(C)Cc1cccc(-c2ccccc2C(C)C)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
InChIKey: QJBZDMABLBVIPO-UERFOIPISA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 823.99, ALogP 9.46, HBA 7, HBD 2, PSA 121.88, QED 0.09
Compound (SMILES): CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: JPPYWKVKLSBQJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in CHO cells Membrane assessed as inhibition constant at 25 degC incubated for 4 hrs by saturation binding assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
InChIKey: GTNUCDHEVGOKQK-FKIBAZGLSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 820.99, ALogP 8.62, HBA 7, HBD 2, PSA 115.89, QED 0.09
Compound (SMILES): CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1
InChIKey: LOMAZTFGYVJFGL-WINTZHOJSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 812.94, ALogP 8.36, HBA 7, HBD 2, PSA 115.89, QED 0.09
Compound (SMILES): COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: USHZWXCUJLENMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: RCYZJMHAZBYKMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 674.67, ALogP 6.2, HBA 6, HBD 3, PSA 148.4, QED 0.15
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21
InChIKey: QAWXEOBACQVHDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 563.5, ALogP 5.39, HBA 6, HBD 2, PSA 114.54, QED 0.18
Compound (SMILES): Cc1cc(C)cc(N2C(=O)Cc3ccccc3C2=O)c1
InChIKey: HLJRVGAXEPARRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 265.31, ALogP 3.03, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIKey: XIFSVBFIGYYBRP-YWQLYGLQSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 739.83, ALogP 7.28, HBA 7, HBD 2, PSA 121.88, QED 0.11
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](OCc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIKey: KRUHXKUHSNAXLQ-YWQLYGLQSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 755.89, ALogP 7.44, HBA 7, HBD 2, PSA 104.81, QED 0.08
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)S1
InChIKey: BJGGWVLAFQHYOK-GCVFHDTCSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 721.84, ALogP 7.14, HBA 7, HBD 2, PSA 121.88, QED 0.11
Compound (SMILES): CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2
InChIKey: NCWXAUCYOIOINI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.72, ALogP 2.39, HBA 6, HBD 2, PSA 93.45, QED 0.84
Compound (SMILES): Cc1cc(C)c(C)c(N2C(=O)c3ccccc3C2=O)c1
InChIKey: FJKRILLXRFSKAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 265.31, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1cc(C)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: QRYFDLJSGLUOCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 251.28, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C1/C(=C\c2ccncc2)C(c2ccc(Cl)cc2)Cn2cccc21
InChIKey: OMGJLQMHGRFTAP-ATVHPVEESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.81, ALogP 4.6, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: DLBQFLWCDFTEQG-OAHLLOKOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against DNA topoisomerase-1 obtained from Hela cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 344.36, ALogP 3.08, HBA 6, HBD 2, PSA 100.9, QED 0.48
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O
InChIKey: KDCNGAZTEPFIKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 251.28, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C1NCCCC1N1C(=O)c2ccccc2C1=O
InChIKey: ZLYHJKFZUWNUEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 244.25, ALogP 0.56, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccccc3)cc2)S1
InChIKey: SWCLXBYKQXAJGN-JIZJIGLTSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 721.84, ALogP 7.14, HBA 7, HBD 2, PSA 121.88, QED 0.11
Compound (SMILES): O=C1/C(=C\c2ccncc2)C(c2ccccc2)c2ccccc21
InChIKey: ALLOQIRZHVQYIA-RGEXLXHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase cytochrome P450 19A1 activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.36, ALogP 4.49, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1
InChIKey: MFUPLJQNEXUUDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against DNA topoisomerase-1 obtained from Hela cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 2.69, HBA 6, HBD 2, PSA 100.9, QED 0.5
Compound (SMILES): CCCS(=O)(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: IHWDRRSOESYZGS-AJSBUHFISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.56, ALogP 3.09, HBA 7, HBD 1, PSA 102.37, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIKey: CLRSCKINFSDJJY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 707.51, ALogP 5.9, HBA 7, HBD 4, PSA 172.07, QED 0.07
Compound (SMILES): C[C@@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O
InChIKey: SSFKURSGJRBEPO-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.26, ALogP 0.39, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): C[C@@]1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O
InChIKey: VZTDWPXKIYLLAT-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.27, ALogP 0.06, HBA 5, HBD 2, PSA 109.57, QED 0.56
Compound (SMILES): C[C@@]1(N2C(=O)c3ccc(N)cc3C2=O)CCC(=O)NC1=O
InChIKey: RZLLVQVNEFVJBK-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.27, ALogP 0.06, HBA 5, HBD 2, PSA 109.57, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](Oc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
InChIKey: RTQPUJJWJXJJNN-HPUMGSKDSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 725.8, ALogP 7.14, HBA 7, HBD 2, PSA 121.88, QED 0.12
Compound (SMILES): CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1
InChIKey: OBIPTWMZQPZWHN-NFFGKUDUSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 838.98, ALogP 8.76, HBA 7, HBD 2, PSA 115.89, QED 0.08
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(=O)O)Nc1ccccc1-2
InChIKey: LCIRCFHCQNNBAG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.22, ALogP 1.26, HBA 5, HBD 3, PSA 104.45, QED 0.75
Compound (SMILES): CCCCCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: JKKZRMVMFBQIAF-NKKJXINNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.53, ALogP 4.85, HBA 5, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
InChIKey: BTAGTGWPDROBMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 685.45, ALogP 6.39, HBA 5, HBD 4, PSA 145.77, QED 0.1
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: SLWJGFJPTJPJCI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 728.37, ALogP 6.88, HBA 5, HBD 4, PSA 145.77, QED 0.09
Compound (SMILES): COC(=O)C1=NN2C(=O)Nc3cc(Cl)ccc3C2C1
InChIKey: YFXJXSHGARXUTH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 279.68, ALogP 2.16, HBA 4, HBD 1, PSA 71, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1ccccc1-2
InChIKey: HSBLRRODYNZXAF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 287.27, ALogP 1.74, HBA 6, HBD 2, PSA 93.45, QED 0.84
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: KPYGHQALDAITMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 237.26, ALogP 2.8, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(O)c1cc2c3cc(Cl)c(Cl)cc3nc(O)n2n1
InChIKey: JXMKTUJSOCNULB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.08, ALogP 2.59, HBA 5, HBD 2, PSA 87.72, QED 0.72
Compound (SMILES): COC(=O)c1cc2c3cc(Cl)c(Cl)cc3nc(O)n2n1
InChIKey: IWKPUQLLJLYZDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.11, ALogP 2.68, HBA 6, HBD 1, PSA 76.72, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O
InChIKey: XHEVANCHHPZITL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 285.26, ALogP -0.17, HBA 5, HBD 1, PSA 92.24, QED 0.79
Compound (SMILES): CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: FMXUZLUFNDEQPM-MRXNPFEDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 358.39, ALogP 3.47, HBA 6, HBD 2, PSA 100.9, QED 0.46
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): C[C@@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O
InChIKey: DFCNZYVSWVECOW-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.26, ALogP 0.48, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cnc(O)nc1O
InChIKey: DQCXJNJOELHPGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 257.2, ALogP 0.69, HBA 6, HBD 2, PSA 103.62, QED 0.73
Compound (SMILES): O=C1CCN(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: OLUNQQVFUJWJHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 259.22, ALogP 0.14, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): CC[S+]([O-])CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: QEYLNCFKHHSXKD-AIXFWYKWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.54, ALogP 3.03, HBA 6, HBD 1, PSA 91.29, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
InChIKey: BOCLUXAWCZGFFW-UCGXPXSYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.51, ALogP 4.34, HBA 6, HBD 1, PSA 77.46, QED 0.53
Compound (SMILES): C[C@@]1(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCC(=O)NC1=O
InChIKey: JYJXLTUJYMFOCC-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity (RA1) against Prostaglandin G/H synthase 1 was calculated relative to aspirin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 317.26, ALogP 0.39, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AEDZVHIKLJEHDR-OUIFVKKZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CC(F)(F)F
InChIKey: JXJKPSPTRKXBBX-DOFZRALJSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.5, ALogP 7.65, HBA 1, HBD 0, PSA 17.07, QED 0.21
Compound (SMILES): CCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: VUAFPZGFTFTQOF-YUXAGFNASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.47, ALogP 3.3, HBA 6, HBD 1, PSA 77.46, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)C2CCCCC2)cc1
InChIKey: PJPSUSRDIRKFPW-WDDWZANVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.59, ALogP 4.06, HBA 6, HBD 1, PSA 88.54, QED 0.62
Compound (SMILES): CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-OAQYLSRUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): CC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: OGDONRBHRSONDT-FUTAKVPZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against DNA topoisomerase-1 obtained from Hela cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.4, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.34
Compound (SMILES): C#CCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: ZPBITCFLRZHADZ-WDJPJFJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.49, ALogP 2.36, HBA 6, HBD 1, PSA 88.54, QED 0.65
Compound (SMILES): CCCCN(C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1)c1ccccc1
InChIKey: DFQYXTXEDKPKTC-JPHFWNGBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 530.62, ALogP 5.1, HBA 6, HBD 1, PSA 88.54, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MKPFPHYZZBVPHL-WDDWZANVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.6, ALogP 4.3, HBA 6, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cccc(I)c1
InChIKey: UEJFISLJQKHMQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 513.26, ALogP 4.93, HBA 3, HBD 0, PSA 64.41, QED 0.43
Compound (SMILES): CCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: JIGJEGNQTUNWHV-WDDWZANVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 496.6, ALogP 4.3, HBA 6, HBD 1, PSA 88.54, QED 0.46
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: KVRLNPFFLBVSGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.35, ALogP 5.02, HBA 7, HBD 3, PSA 114.35, QED 0.25
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCc1ccc(I)cc1
InChIKey: OMJYGBRUJHYKFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 541.31, ALogP 5.36, HBA 3, HBD 0, PSA 64.41, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCc1cccc(I)c1
InChIKey: QJSZSIXWNAPCCW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 541.31, ALogP 5.36, HBA 3, HBD 0, PSA 64.41, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCF
InChIKey: KVTLRQNDLHXHKE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.33, ALogP 3.87, HBA 3, HBD 0, PSA 64.41, QED 0.45
Compound (SMILES): CCCCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: GSUGMORXDICRBA-YUXAGFNASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.54, ALogP 3.4, HBA 6, HBD 1, PSA 102.37, QED 0.64
Compound (SMILES): CCCCNC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: QWQOEECLOBTCEN-YUXAGFNASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 440.5, ALogP 3.77, HBA 5, HBD 2, PSA 97.33, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1
InChIKey: ZAVWDIYWNVRBJM-YUXAGFNASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 454.48, ALogP 2.72, HBA 6, HBD 1, PSA 97.77, QED 0.76