lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: JDCWOBTUQSMXDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.81, ALogP 3.78, HBA 4, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MPVPOTMPKLOUHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: CDMHSMOZNZFYIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.41, ALogP 3.82, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CC(C)(C)CC2=O)c1C
InChIKey: XVGVBINHYILTRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 520.61, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: WTHNOVFEXONZMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.36, ALogP 2.9, HBA 5, HBD 2, PSA 115.28, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1
InChIKey: NXKGVHPWOYJYQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: VKCVJTXXANYFGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(C#N)c2ccccc12
InChIKey: UFTIBGSCHURYQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.51, ALogP 3.27, HBA 5, HBD 1, PSA 68.6, QED 0.67
Compound (SMILES): Cn1cncc1C(NN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: DJYOAYPWIWACRH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.54, ALogP 4.72, HBA 6, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): CC(=O)NCc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: XAHBFCGXCQNZHI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.52, ALogP 4.05, HBA 7, HBD 2, PSA 127.33, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: QHJFMBANWJZYPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.27, ALogP 2.99, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)c1Cl
InChIKey: JAKUSVQKFVDBEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.83, ALogP 3.15, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC(=O)NC(C)(C)C)c1C
InChIKey: IYEPVPVXSCCBFG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.6, ALogP 4.87, HBA 7, HBD 2, PSA 127.33, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Cl)cc2)cc1
InChIKey: IYPAUZQRSAWCBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.83, ALogP 2.33, HBA 5, HBD 2, PSA 98.21, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccn2)cc1
InChIKey: YKAPJCGZRGXSIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): CCCCN(C(=O)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1.[Na+].[Na+]
InChIKey: RJBVSUROXCRABS-UHFFFAOYSA-L
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 665.65, ALogP 5.22, HBA 10, HBD 2, PSA 165.56, QED 0.18
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C(=O)C(C)(C)C)C(C)C)c1C
InChIKey: DIUGGNHRGFFKOH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 550.68, ALogP 6.2, HBA 7, HBD 1, PSA 118.54, QED 0.28
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JQDSCDOLMRCKLS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.98, ALogP 5.36, HBA 5, HBD 0, PSA 85.71, QED 0.38
Compound (SMILES): Nc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: WZUHLHPTPRMFIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.37, ALogP 1.77, HBA 5, HBD 2, PSA 104, QED 0.77
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC(=O)N(C)C)c1C
InChIKey: LZJBWBJQATUAPH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.55, ALogP 4.04, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): COc1c(C)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: GSEIVMGTTSORTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.85, ALogP 4.18, HBA 5, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Blockade of synaptosomal sodium channels, inhibition of [14C]guanidinium ion flux into CHO cells expressing Type II sodium channel
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CC(=O)N(Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)C(C)C
InChIKey: JXDROKHYBYCLBZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.6, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCCC(C)(C)C2=O)c1C
InChIKey: FPJPMEXULUCUCB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.64, ALogP 5.56, HBA 7, HBD 1, PSA 118.54, QED 0.33
Compound (SMILES): FC(F)(F)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JINJJDHGBJMQJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.16, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: QSQASSUNYGTMLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.27, ALogP 4.56, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: SECMOZDHIHOGTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.37, ALogP 3.41, HBA 5, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DIIJJSMSKXETBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.41, ALogP 3.77, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): N[C@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): CC(=O)N(C)Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: WOBBXUGAQYJTDY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.55, ALogP 4.39, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)CCc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KUHZXPPLZCMGNF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.56, ALogP 5.1, HBA 5, HBD 0, PSA 85.71, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity against Metabotropic glutamate receptor 4 expressed in HEK 293 cells was evaluated by measuring total inositol phosphate accumulation
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: JHCXZTSUHIAWGG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.34, ALogP 2.81, HBA 5, HBD 1, PSA 82.06, QED 0.76
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GEHUNGKNSFDUNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.39, ALogP 3.25, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C(C)C)c1C
InChIKey: QGMUOSXKQHPOGD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.6, ALogP 5.03, HBA 7, HBD 1, PSA 118.54, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C(=O)C(C)C)C2CC2)c1C
InChIKey: XPPNYNZMOQSBAA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534.64, ALogP 5.56, HBA 7, HBD 1, PSA 118.54, QED 0.3
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of farnesyltransferase
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COC1=C(C#N)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)C1
InChIKey: NAUDEXJEXLGXTN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.56, ALogP 4.82, HBA 6, HBD 0, PSA 94.94, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: WAZQAZKAZLXFMK-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.38, ALogP 3.27, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(C(F)(F)F)cc1)c1cncnc1
InChIKey: YNWYQQUQEXUBNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.75, ALogP 4.43, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)c1cccc(Cl)c1
InChIKey: ANMFWRHVEAKOSG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): CCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: NPJWNVAXMMFFGE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.39, ALogP 3.59, HBA 5, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): CCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: MVCOTFLYSAISBA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.44, ALogP 4.37, HBA 5, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1
InChIKey: PQOHMVIGLUQKDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.32, ALogP 4.58, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: STNFHIJXLGRFLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.83, ALogP 3.79, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(F)c2-c2ccccc2)cc1
InChIKey: YQLWJESVKCCSDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Br)c2-c2ccc(Cl)cc2)cc1
InChIKey: YVAOFGAOVRXLLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.7, ALogP 3.6, HBA 4, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)C2CCCCCCC2)cc1
InChIKey: AZPIATYDRIHDBW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.44, ALogP 4.08, HBA 4, HBD 1, PSA 55.24, QED 0.92
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2/C=C\c2ccccc2)c1C
InChIKey: UNZAVPNCBSRDCV-SEYXRHQNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 497.58, ALogP 6.58, HBA 6, HBD 1, PSA 98.23, QED 0.25
Compound (SMILES): CCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: JLFDLJUCQOGIQL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.5, ALogP 5.15, HBA 5, HBD 1, PSA 82.06, QED 0.41
Compound (SMILES): CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC
InChIKey: FDAUDEPTKJFWGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.43, ALogP 3.78, HBA 5, HBD 1, PSA 87.21, QED 0.67
Compound (SMILES): Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: JSCDEHDFQMRWGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)Cc2ccccn2)c1C
InChIKey: YRQIVEIVRAWSIB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 557.63, ALogP 5.01, HBA 8, HBD 1, PSA 131.43, QED 0.27
Compound (SMILES): FC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: JNLKWAQWVIGRFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 333.19, ALogP 5.04, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)cc(Br)c2ccccc12
InChIKey: IBGMJKNDQYWIAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: DRCFAJOBBUQTRU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)c(Br)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: XCKIUXVZLPDAPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.48, ALogP 6.01, HBA 5, HBD 0, PSA 88.95, QED 0.3
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Cl)c2ccccc12
InChIKey: ARZYDJJAHRASCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 2529 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.94, ALogP 4.05, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1B receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: CUJAYBPDKMIWOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 411.4, ALogP 3.52, HBA 5, HBD 1, PSA 87.21, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(C)(C)C)c1C
InChIKey: QDKJEEQYGZGXKJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 536.65, ALogP 5.81, HBA 7, HBD 1, PSA 118.54, QED 0.3
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: COCBRLNWXSGWJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.4, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KXPIURLUHSBSHE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.54, ALogP 4.71, HBA 5, HBD 0, PSA 85.71, QED 0.43
Compound (SMILES): Cn1cncc1C(c1ccc(C#N)cc1)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: WQCSBRZKGIGNTL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.53, ALogP 5.22, HBA 5, HBD 0, PSA 68.64, QED 0.45
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: CSRYTZCLFTYZLS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12
InChIKey: KQOHKQXMRPXPAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 496.45, ALogP 4.78, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C)c3)CC2)cc(Br)c2ccccc12
InChIKey: ILVSPFZMTPGFNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3C)CC2)cc(Br)c2ccccc12
InChIKey: ZIVBQUNYSGOUKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cn1cncc1CN(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: KVWMCWMRPHPVTC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.46, ALogP 6.69, HBA 4, HBD 0, PSA 65.16, QED 0.29
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC2CCCCC2)c1C
InChIKey: XFVRGRHYQOBYLX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 562.69, ALogP 6.34, HBA 7, HBD 1, PSA 118.54, QED 0.25
Compound (SMILES): CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O
InChIKey: FHWOAQCPEFTDOQ-LURJTMIESA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 3 (GluR3o)
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 244.32, ALogP 1.1, HBA 5, HBD 3, PSA 96.44, QED 0.74
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 3 (GluR3o)
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1B receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc3ccccc3o2)cc1
InChIKey: NRHIQVOTOADHAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.37, ALogP 3.95, HBA 5, HBD 1, PSA 91.12, QED 0.56
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(Cl)cc2)CC1
InChIKey: JHULRWOTZPYWRZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 5.49, HBA 4, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: QVLCAQOXXBVBFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.35, ALogP 3.03, HBA 5, HBD 1, PSA 91.12, QED 0.78
Compound (SMILES): CCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: UEMFMDKLHCIEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.85, ALogP 4.42, HBA 4, HBD 1, PSA 77.98, QED 0.67
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: OBKZBCUTXVLFQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccn4)C(=O)c4ccco4)cc3c2=O)cc1
InChIKey: QUDFJDQDHRVREY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 594.64, ALogP 5.14, HBA 10, HBD 0, PSA 124.83, QED 0.24
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1cncnc1
InChIKey: ZXIWEXVCJCBPLE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.29, ALogP 3.04, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-SSEXGKCCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibitory activity against geranylgeranyltransferase-1 (type I)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2cccc(Br)c2C1
InChIKey: YVEFIJBLZSDDSI-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QFYJREBHHIAAGF-DKTLSSGOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration against trypsin.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 661.76, ALogP 3.18, HBA 7, HBD 5, PSA 194.8, QED 0.05
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)Cc2ccccc2)c1C
InChIKey: CJGRNBWHDOSFES-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 556.64, ALogP 5.62, HBA 7, HBD 1, PSA 118.54, QED 0.25
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccn4)C(=O)c4ccncc4)cc3c2=O)cc1
InChIKey: FLSISKDSSXJVNN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 605.66, ALogP 4.94, HBA 10, HBD 0, PSA 124.58, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2csc3ccccc23)cc1
InChIKey: KHTBPJNKFSTZEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.44, ALogP 4.42, HBA 5, HBD 1, PSA 77.98, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2ccccc2)c1C
InChIKey: KMOYVJSVLLXFQU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 542.62, ALogP 5.69, HBA 7, HBD 1, PSA 118.54, QED 0.27
Compound (SMILES): CCCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: QRKZQUVRIYTZSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.42, ALogP 4.3, HBA 4, HBD 1, PSA 77.98, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(F)(F)F)c1C
InChIKey: TWNPZFARHUKPBV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 548.54, ALogP 5.33, HBA 7, HBD 1, PSA 118.54, QED 0.32
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2/C=C/c2ccccc2)c1C
InChIKey: UNZAVPNCBSRDCV-OUKQBFOZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 497.58, ALogP 6.58, HBA 6, HBD 1, PSA 98.23, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(Br)c2ccccc2c1O
InChIKey: KOUYXAYVESBRAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.37, ALogP 3.86, HBA 4, HBD 2, PSA 55.81, QED 0.62
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4cccnc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: QKLNRPZOAWUKDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccccn4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: ACBOMCMCGRRIIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 604.67, ALogP 5.54, HBA 9, HBD 0, PSA 111.69, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccc(F)cc2)cc1
InChIKey: AUDIKJKYMGBIIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 470.91, ALogP 4.23, HBA 5, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DGBHRXLUVJFCMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1
InChIKey: YUOCGDSBLSSNGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)ccc2ccccc12
InChIKey: BONDCIXLHQKYHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): NC(C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QWZJQZBFJWDVON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1
InChIKey: QKWMLWIDWFIZHY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.35, ALogP 1.56, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.49, ALogP 2.09, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)cc(Br)c2ccccc12
InChIKey: OSSGYBFCUFQSTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(Br)c2ccccc2c1
InChIKey: MPSBVAIRNBRYCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.37, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: NIWKHEZQCOEGDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.42, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)cc1
InChIKey: VFPHVBJYKBFMQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TVMQFKKTJYSQOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 1.42, HBA 5, HBD 2, PSA 121.07, QED 0.73
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PKWCCVDFVVBIGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 2.11, HBA 6, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: FOQIAMHLCXUKND-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 315.2, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)c2ccc(C)c(C)c2)cc1C
InChIKey: MDUBKATZDOTXNA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.42, ALogP 3.69, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)c2ccccc2)c2ccc3ncn(Cc4ccc(-c5ccccc5-c5nnnn5C)cc4)c(=O)c3c2)cc1
InChIKey: FSHLHARKLSDZEH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 661.72, ALogP 5.94, HBA 10, HBD 0, PSA 125.1, QED 0.17