lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C(F)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: DETXRYVNNOCHOV-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 316.74, ALogP 4.53, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: BYMAOEWKOLRRJM-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 405.33, ALogP 6.36, HBA 2, HBD 0, PSA 25.78, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)C1CC2CCC1C2
InChIKey: RJJFNPPJJBJVGA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.82, ALogP 3.8, HBA 3, HBD 1, PSA 46.01, QED 0.94
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)C1CCCCC1
InChIKey: DICQABMOHPLUNO-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.81, ALogP 3.95, HBA 3, HBD 1, PSA 46.01, QED 0.93
Compound (SMILES): Clc1ccc(C(Cl)(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: KDFBFPOGRBLGMY-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 = 274.79 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.65, ALogP 5.31, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: JHFMJRWJSSLDJT-WJOKGBTCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.63, ALogP 4.7, HBA 6, HBD 0, PSA 88.95, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: VZFOLZSIMZZIKN-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 427.47, ALogP 4.24, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: SGVCPVBBMCJFLT-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.89, ALogP 2.24, HBA 6, HBD 1, PSA 112.12, QED 0.71
Compound (SMILES): Fc1ccc(C(F)(c2cncnc2)c2ccccc2Cl)cc1
InChIKey: CDSRNQCFNULNQW-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.74, ALogP 4.53, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): CCC(C)c1ccccc1O
InChIKey: NGFPWHGISWUQOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.22, ALogP 2.91, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)c1ccccc1
InChIKey: VDSFWUDGISKABA-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse Histone deacetylase 1 (HDAC1) receptor
Measurement: IC50  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: JUBVMFKNYMYADX-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 444.57, ALogP 5.72, HBA 5, HBD 2, PSA 85.22, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCC1)C(C)(C)C
InChIKey: QXLMMZHXXOWCDY-OWCLPIDISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.53, ALogP 2.24, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: UGIVEWWIEYYZIE-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.41, ALogP 3.41, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc([N+](=O)[O-])c2-c2ccccc2)cc1
InChIKey: PXSMFQAFNQHLOO-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.35, ALogP 2.09, HBA 6, HBD 1, PSA 121.12, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VILDLUTXDBUVFM-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.47, ALogP 1.97, HBA 6, HBD 2, PSA 101.78, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NC(C)C)cccc23)c1C
InChIKey: IOVMJAOVAQFLLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.45, ALogP 4.07, HBA 5, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VNNGIYNQDQOQCJ-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.4, ALogP 3.22, HBA 6, HBD 1, PSA 96.44, QED 0.67
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): COc1ccc(COc2ccc(OCC(=O)COc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: SVVRPEKROGKSSZ-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.43, ALogP 4, HBA 6, HBD 1, PSA 91.29, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: KIGOGXGZNGEPBS-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3
Measurement: IC50 = 4045 nM (pChEMBL 5.389999866485596)
Descriptors: MW 370.47, ALogP 2.06, HBA 4, HBD 2, PSA 58.64, QED 0.77
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: AUSSIASWUGVENL-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.41, ALogP 3.99, HBA 5, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JGCUUCXMZKFRKP-SDHOMARFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 588.47, ALogP 3.47, HBA 6, HBD 3, PSA 147.8, QED 0.37
Compound (SMILES): O=C1CCC(c2ccccc2)=NN1
InChIKey: KSGYMLDMYPAMFV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 174.2, ALogP 1.3, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(COc1ccc(OCCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: LCBOXDJCUOUJBM-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.52, ALogP 5.2, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F
InChIKey: QJOQIWIRHONMSO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.89, ALogP 4.36, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)c(C(=O)c2ccccc2)c1
InChIKey: HAPBQHFALUHERQ-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse Histone deacetylase 1 (HDAC1) receptor
Measurement: IC50  4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1
InChIKey: LZMCBCZAIVPXOG-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse Histone deacetylase 1 (HDAC1) receptor
Measurement: IC50  780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2OC)cc1
InChIKey: PWZNJSGEKGLKGE-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.58, ALogP 5.94, HBA 6, HBD 1, PSA 91.29, QED 0.27
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: BLIMNWSQDQYNMP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 527.58, ALogP 3.77, HBA 7, HBD 1, PSA 93.17, QED 0.35
Compound (SMILES): NC(=O)C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: KYKOACYJRWRBAC-LKUPVBHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.43, ALogP 6.07, HBA 2, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: DJGMDXHOTRZDSB-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.55, ALogP 5.84, HBA 7, HBD 1, PSA 125.2, QED 0.16
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: FJTPRDFOASDXPB-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 572.47, ALogP 4.5, HBA 5, HBD 2, PSA 127.57, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: SITGJFUZUFHSHU-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 577.49, ALogP 4.63, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
InChIKey: GMJFVGRUYJHMCO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.17, ALogP 3.63, HBA 4, HBD 4, PSA 118.2, QED 0.27
Compound (SMILES): Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: DMLYJUNKHVPUCR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 3.67, HBA 7, HBD 0, PSA 80.33, QED 0.34
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-IRXDYDNUSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): Cc1ccc(O)c(C)c1
InChIKey: KUFFULVDNCHOFZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 122.17, ALogP 2.01, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
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)CCc2c(cccc2OCC)C1
InChIKey: FOKOSWMCIDQYRV-PMLIRHLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 865.05, ALogP 1.7, HBA 8, HBD 9, PSA 278.01, QED 0.03
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)CCc2c(cccc2OC)C1
InChIKey: HUWJGFANVWJSMI-SHQBHWBZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 851.02, ALogP 1.31, HBA 8, HBD 9, PSA 278.01, QED 0.03
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)CCc2c(Cl)cccc2C1
InChIKey: LJSTWDBXJRHVNU-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 855.44, ALogP 1.95, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COCc2cccc(C(=O)O)c2)cc1
InChIKey: AXJBABRTNLNFRR-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.58, ALogP 6.07, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: LTMQOAYQBDWTIQ-LSQMVHIFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 593.49, ALogP 3.61, HBA 6, HBD 3, PSA 133.24, QED 0.35
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JHRWRZACLCUNPT-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 595.53, ALogP 4.54, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1
InChIKey: VIMSJHBPSQABPQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.59, ALogP 5.38, HBA 7, HBD 0, PSA 80.33, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(OCC(=O)O)c2)cc1
InChIKey: WALVZJTXULUNEF-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.58, ALogP 5.7, HBA 6, HBD 1, PSA 91.29, QED 0.26
Compound (SMILES): CCCCN(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIKey: GAQHYZNOMLXSEA-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.8, ALogP 7.17, HBA 4, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JHRWRZACLCUNPT-XZOQPEGZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 595.53, ALogP 4.54, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: LPPNDFOQUKQERO-OALUTQOASA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIKey: AWLILQARPMWUHA-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: LPPNDFOQUKQERO-RBUKOAKNSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(C)(=O)=O)C(=O)O)cc1
InChIKey: LBTMUQGNXSWGSG-ROUUACIJSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.57, ALogP 1.81, HBA 6, HBD 2, PSA 113.01, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(C)(=O)=O)C(=O)O)cc1
InChIKey: LBTMUQGNXSWGSG-ZWKOTPCHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.57, ALogP 1.81, HBA 6, HBD 2, PSA 113.01, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: Heat sensitive channel TRPV3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QYD9
Assay: Activation of rat TRPV3 overexpressed in HEK293 cells assessed as increase in 2-aminoethoxydiphenyl borate-induced intracellular calcium concentration by Fluo-4AM dye-based spectrofluorometry
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)cc1O
InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 220.36, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: BBWMRBSEGFTSQC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.55, ALogP 5.93, HBA 5, HBD 1, PSA 82.06, QED 0.31
Compound (SMILES): COc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PBVNDCIXBNKYOR-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 329.38, ALogP 2.2, HBA 5, HBD 1, PSA 87.21, QED 0.79
Compound (SMILES): NC(CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 4
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): NC(CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C
InChIKey: HKMVKDPUVNFFAO-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.61, ALogP 6.05, HBA 7, HBD 1, PSA 101.47, QED 0.27
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(C)C)c1C
InChIKey: KFYGWINTMGEMTO-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.62, ALogP 5.5, HBA 7, HBD 1, PSA 101.47, QED 0.33
Compound (SMILES): CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells assessed as inhibition of H2O2 production using kynuramine as substrate preincubated for 5 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1
InChIKey: IPJJJUBJXLSQLJ-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.48, ALogP 4.24, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNCC(F)(F)F)c1C
InChIKey: ZHRNJYRTUCXIIO-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.51, ALogP 5.07, HBA 7, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(Br)c2ccccc12
InChIKey: CWHYKZYCZYQHQP-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 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.39, ALogP 4.07, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc(Br)c2ccccc12
InChIKey: VHQRCCSUCSHGEI-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.39, ALogP 4.07, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COc2ccccc2)c1C
InChIKey: UEBNKNPUEAOWHJ-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.56, ALogP 5.99, HBA 7, HBD 1, PSA 107.46, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)cc1
InChIKey: NSSRPQDUVUJSBX-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 = 5692 nM (pChEMBL 5.25)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)NC3CC(C(=O)O)c4ccccc43)N2C1=O
InChIKey: ZRSSYTCHISOZBJ-PKVLOKPQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 685.63, ALogP 0.65, HBA 8, HBD 6, PSA 231.98, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: CJQBFAVDDWNVHT-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.37, ALogP 2.85, HBA 6, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: NZGMDZHAJYWRGD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity at human cloned Alpha-1B adrenergic receptor in chinese hamster ovary cells by [3H]prazosin displacement.
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 477.61, ALogP 3.41, HBA 10, HBD 1, PSA 106.95, QED 0.33
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2)C(=O)O)cc1
InChIKey: CYOGWAISTADLSV-DLBZAZTESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.47, ALogP 2.14, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)s3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: KBNOHTKUNAPKEI-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.37, ALogP 5.22, HBA 5, HBD 1, PSA 77.98, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccccc2)cc1
InChIKey: ZFFYQVIHYPYXPI-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.36, ALogP 3.12, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): Cc1ccc(C(O)(c2ccc(C)cc2)c2cncnc2)cc1
InChIKey: LYBOAKFTUUVEOK-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 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 290.37, ALogP 3.38, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2ccccc21
InChIKey: JNRAEZULKWNOQO-NTCAYCPXSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 3.9, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: YCKZAOPKIOWTEH-RVDMUPIBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 263.34, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)c1
InChIKey: VXXGFFBHXLMHAK-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 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant Nav1.8 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: MQPLMBSDWYIIID-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.35, ALogP 3.21, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: RDVMVFHKIXFZDK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 439.92, ALogP 4.52, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(COCc3ccccc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PGNOVUUBOKHCPT-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 453.95, ALogP 4.56, HBA 5, HBD 1, PSA 87.21, QED 0.44
Compound (SMILES): N#CCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VPHRGIWVBSZEBS-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.84, ALogP 2.91, HBA 5, HBD 1, PSA 101.77, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1
InChIKey: SWLWPNCYNMXQOD-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.39, ALogP 3.14, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COCC(C)C)c1C
InChIKey: PMKLMFUQSSVLTH-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.57, ALogP 5.59, HBA 7, HBD 1, PSA 107.46, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SISYXDKWQNMXTA-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 374.37, ALogP 3, HBA 5, HBD 1, PSA 101.77, QED 0.76
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)CCc2cc(Br)ccc2C1
InChIKey: NVXHRVANZYMLLN-DBNFJDLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 899.89, ALogP 2.06, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CF)cc2-c2ccccc2)cc1
InChIKey: RXVOZHMWIDRVAW-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.37, ALogP 2.66, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(C(F)(F)F)n2)c1C
InChIKey: XUNPAGDDNXAXMC-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 543.53, ALogP 5.68, HBA 8, HBD 1, PSA 116.05, QED 0.28
Compound (SMILES): OC(c1ccc(F)cc1)(c1cncnc1)c1cccc(F)c1
InChIKey: UGACTUIHJMVHAO-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 298.29, ALogP 3.04, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)c1cccc(F)c1
InChIKey: APQYPZPPQIAPOX-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 = 1648.16 nM (pChEMBL 5.78000020980835)
Descriptors: MW 314.75, ALogP 3.55, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccnc2)c1C
InChIKey: KAIWKTKPOCNWMM-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.53, ALogP 4.66, HBA 8, HBD 1, PSA 116.05, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cccn2)c1C
InChIKey: ZJLHLNFPEQWJRL-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.53, ALogP 4.66, HBA 8, HBD 1, PSA 116.05, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cc2ncco2)c1C
InChIKey: QSDFLNIZMIGXOO-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 476.51, ALogP 4.99, HBA 8, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1
InChIKey: PBMQINHMSIZXSH-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 407.42, ALogP 3.69, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc(Br)c2ccccc12
InChIKey: MCSZDZVTMAGPMA-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 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: FBYPIMFHTBKQTE-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 377.42, ALogP 3.74, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-NTPKDUSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: WDKDBZCNADJHPJ-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 583.7, ALogP 6.14, HBA 8, HBD 0, PSA 98.8, QED 0.18
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: LHEYDVALCRPEMA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 583.7, ALogP 6.03, HBA 8, HBD 0, PSA 98.8, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MPHUNBLFEKLVLF-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.39, ALogP 3.43, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DVNKXAKWCCJBOO-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 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 435.35, ALogP 4.22, HBA 4, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc(Cl)ccc2Cl)cc1
InChIKey: UGASFBPCMHCBEU-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 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCCC2)cc1
InChIKey: KNNHMHHUEHQWNA-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 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.38, ALogP 3.5, HBA 4, HBD 1, PSA 77.98, QED 0.9
Compound (SMILES): Cn1cncc1CN(Cc1cccc(C#N)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: VKGOMWLKFZGEHR-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 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: ATGNWRJVESLUOP-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.28, ALogP 4.44, HBA 5, HBD 1, PSA 87.21, QED 0.63
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: AQJASLQQCCUDQH-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 430.84, ALogP 3.9, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1
InChIKey: COJVSUCMGPNJHG-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 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72