lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS/C(N)=C(C#N)/C(C#N)=C(\N)SC
InChIKey: LBQNBMSPTURKGS-KQQUZDAGSA-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 226.33, ALogP 1.1, HBA 6, HBD 2, PSA 99.62, QED 0.55
Compound (SMILES): NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UBKZMUWEMTYMDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 398.85, ALogP 3.65, HBA 7, HBD 2, PSA 111.34, QED 0.46
Compound (SMILES): NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: LZNPOWSAOJXPIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 384.83, ALogP 3.26, HBA 7, HBD 2, PSA 111.34, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Clc1ccc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: LREUJMKERSIZBI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.82, ALogP 4.8, HBA 6, HBD 1, PSA 68.25, QED 0.49
Compound (SMILES): Cl.N#Cc1cc(CO/N=C2\CN3CCC2C3)on1
InChIKey: PNPZTBDUVCKZHK-JHGYPSGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 232.24, ALogP 0.75, HBA 6, HBD 0, PSA 74.65, QED 0.72
Compound (SMILES): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: SNDLXDNVZFYFQU-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): COc1ccc(C2(c3ccccc3)CCN(CCCNC(=O)C3=C(COCCN)NC(C)=C(C(N)=O)C3c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: WDDPQFVKUCBXKP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 682.82, ALogP 3.87, HBA 9, HBD 4, PSA 175.08, QED 0.11
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PMFILAFCPCLAGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.86, ALogP 4.76, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): CC(C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)(c1ccccc1)c1ccccc1
InChIKey: QESVVQLGDLITOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.95, ALogP 6.14, HBA 6, HBD 1, PSA 85.32, QED 0.31
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1OC(n3cc(C)c(=O)[nH]c3=O)CC1N=[N+]=[N-])OC2
InChIKey: NENSOAFAVKYDHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.36, ALogP 2.85, HBA 9, HBD 1, PSA 157.61, QED 0.32
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCCCCCCC(=O)O)cc2c1
InChIKey: MDPXGYAGWPWNJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 345.4, ALogP 2.87, HBA 4, HBD 4, PSA 129.41, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NZBRTWDJHACSSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513, ALogP 5.6, HBA 8, HBD 2, PSA 123.65, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.57, ALogP 3.74, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): C[C@H]1CN(CCC(O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-QNGGVGCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: SLENKANPYVXVAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.35, ALogP 2.9, HBA 10, HBD 1, PSA 123.61, QED 0.51
Compound (SMILES): C[C@H]1CN(CC[C@@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-MTNREXPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): C[C@H]1CN(CCC(O)C2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QNGDZOWOJWOVFY-RBEDQOGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 331.5, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OOCSYABQMHKMLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.46, ALogP 1.13, HBA 6, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: AXNAZVNXRUWDTF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.97, ALogP 5.21, HBA 8, HBD 2, PSA 123.65, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NO
InChIKey: PDIYZRMQLKPNAP-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.35, ALogP 3.02, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: JLTDXXRPDVFXJE-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.43, ALogP 0.65, HBA 6, HBD 4, PSA 155.66, QED 0.32
Compound (SMILES): C[C@H]1CN(CCC2C=CCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YWZUUFDAUPXJHU-YKBQRGLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 299.46, ALogP 4.35, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1)NO
InChIKey: VKEBHJZREIEUDJ-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NO
InChIKey: WAJRLVVOBKIZMX-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KCUCPEWBDAFYOT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(COCCN)N1
InChIKey: NTTOSPBYGRNOJQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCCN)N1
InChIKey: GHMHLQOFXXKCPZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 680.85, ALogP 4.64, HBA 8, HBD 4, PSA 165.85, QED 0.1
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccc(/C=C/c4ccc(O)c(O)c4)c(O)c3n2)cc1O
InChIKey: WXABIPOGPDIRGT-ZSSQTCEHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.43, ALogP 5.1, HBA 6, HBD 5, PSA 114.04, QED 0.23
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1C(C)C
InChIKey: OZMQFVDHUFFRTA-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.6, ALogP 5.38, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CC(C)C(O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: RYGCDUIYVJIDQQ-JMRRQPBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 305.46, ALogP 3.4, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@H]1CN(CCCC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DRIFNPBKGHUWAN-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 329.53, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCn1c(=O)n2nc(-c3ccco3)nc2c2cc(Cl)ccc21
InChIKey: DCQBBFVVPPBJRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.76, ALogP 3.37, HBA 6, HBD 0, PSA 65.33, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: XKIRBCHKTVYWEY-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.35, ALogP 2.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IKLORKBSKYBOFG-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.35, ALogP 1.91, HBA 6, HBD 3, PSA 138.64, QED 0.31
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: HSZTUDYUKZUFKK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 576.7, ALogP 2.66, HBA 8, HBD 4, PSA 165.85, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: VWHNFQOMHVZTOD-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 301.47, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=C(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: ZUDHJLYIFCXWCE-QFBILLFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 287.45, ALogP 4.35, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: TURPWZFZBYFPPS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.68, ALogP 4.04, HBA 3, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Brc1cc(CO/N=C2\CN3CCC2CC3)on1.Cl
InChIKey: CEQFYDPBGAVIJJ-RSGUCCNWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 300.16, ALogP 2.04, HBA 5, HBD 0, PSA 50.86, QED 0.8
Compound (SMILES): Brc1cc(CO/N=C/C2CN3CCC2CC3)on1.Cl
InChIKey: CIYHSLWOCMTMPZ-JSSTZBRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.18, ALogP 2.28, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): Brc1cc(CO/N=C/C2CN3CCC2C3)on1.Cl
InChIKey: OLTAQPQXMNXGMK-GAYQJXMFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.16, ALogP 1.89, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: HLVPVEOVTOGVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): COc1cc(CO/N=C/C2CN3CCC2CC3)on1.Cl
InChIKey: RBAMNUUDYUVNKM-FJUODKGNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 265.31, ALogP 1.53, HBA 6, HBD 0, PSA 60.09, QED 0.6
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4ccccc4C(C(Cl)(Cl)Cl)O3)O2)c(=O)[nH]c1=O
InChIKey: MEEHEKJQPQGIBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 509.67, ALogP 3.94, HBA 8, HBD 1, PSA 108.85, QED 0.38
Compound (SMILES): C[C@H]1CN(CCC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BJKXRIMJMHAGSP-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 315.5, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ccc2cccc(O)c2n1
InChIKey: NBYLBWHHTUWMER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1O
InChIKey: VQWSTCIVRTWDLK-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.82, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1cc(CO/N=C2\CN3CCC2C3)on1.Cl
InChIKey: YOCHSCVOCATVRE-VHPXAQPISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 237.26, ALogP 0.89, HBA 6, HBD 0, PSA 60.09, QED 0.73
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): CCNC(=O)C1=C(COCCN)NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KLHZZCXEMHQCHW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C(C)=N/NC(N)=O)o1
InChIKey: AFCQMXUQLBHIRF-VIZOYTHASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.33, ALogP 2.19, HBA 6, HBD 2, PSA 106.92, QED 0.51
Compound (SMILES): CCCCC1OP(=O)(OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21
InChIKey: JGMQXPSFUSTZBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.86, ALogP 4.42, HBA 8, HBD 1, PSA 108.85, QED 0.46
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4cccc(Cl)c4C(C)O3)O2)c(=O)[nH]c1=O
InChIKey: VNNRNHSLBICHPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.78, ALogP 3.25, HBA 8, HBD 1, PSA 108.85, QED 0.57
Compound (SMILES): Cl.Clc1cc(CO/N=C/C2CN3CCC2CC3)on1
InChIKey: BXRUGMGHHLXLFV-JSSTZBRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.73, ALogP 2.17, HBA 5, HBD 0, PSA 50.86, QED 0.62
Compound (SMILES): Cl.Clc1cc(CO/N=C/C2CN3CCC2C3)on1
InChIKey: WVPRJVMPFHEDIF-GAYQJXMFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 255.71, ALogP 1.78, HBA 5, HBD 0, PSA 50.86, QED 0.61
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4c(ccc5ccccc45)O3)O2)c(=O)[nH]c1=O
InChIKey: KGWFETRZCYQEIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.36, ALogP 3.19, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4ccc5ccccc5c4O3)O2)c(=O)[nH]c1=O
InChIKey: ZHKOLIRMRROCEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.36, ALogP 3.19, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1NC(=O)[C@H]([C@@H](N)CO)CCC(=O)N[C@@H](CO)C1=O)C(=O)N[C@H](C(=O)NCc1ccccc1)[C@@H](C)O
InChIKey: JYERGNRHJPIWPT-FUUJSOELSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Tested for rate constant of binding to inhibit soluble recombinant CD4-gp120; value ranges form 4-20 uM
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 725.84, ALogP -1.62, HBA 10, HBD 9, PSA 252.52, QED 0.1
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C/c1ccc(N(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IQRXPWYVQBBNDJ-FRKPEAEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 574.08, ALogP 5.28, HBA 7, HBD 1, PSA 89.87, QED 0.16
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YUPIGQIWFRAXDP-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 301.47, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSOAYFNBOPBNFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.81, ALogP 4.18, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4ccccc4C(C(Cl)Cl)O3)O2)c(=O)[nH]c1=O
InChIKey: ZCEIGMROYJJQEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 475.22, ALogP 3.38, HBA 8, HBD 1, PSA 108.85, QED 0.4
Compound (SMILES): C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VYTOVCNIMJIGDL-FPNSYFSOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-WMQCIHAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)Oc4ccccc4C(CCl)O3)O2)c(=O)[nH]c1=O
InChIKey: PFRCISHNAUSKDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 440.78, ALogP 2.81, HBA 8, HBD 1, PSA 108.85, QED 0.43
Compound (SMILES): CCOC(=O)CC1OP(=O)(OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21
InChIKey: YOLJQHZMNWACNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.84, ALogP 3.18, HBA 10, HBD 1, PSA 135.15, QED 0.34
Compound (SMILES): C[C@H]1CN(CCCC2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XSTQZUUYBMKYFS-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.5, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: DIIAIQCOHXBJHI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.53, ALogP 2.42, HBA 6, HBD 2, PSA 116.25, QED 0.43
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O
InChIKey: IMUOYDBGQMLQRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.75, ALogP 2.69, HBA 8, HBD 1, PSA 108.85, QED 0.59
Compound (SMILES): O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
InChIKey: QYOJSKGCWNAKGW-PBXRRBTRSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Dissociation constant of the at EPSP synthase was determined
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.13, ALogP -1.4, HBA 5, HBD 5, PSA 144.52, QED 0.39
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc5ccccc5cc4O3)O2)c(=O)[nH]c1=O
InChIKey: QSRSOGPDZUJZCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.36, ALogP 3.19, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)C=[N+]=[N-])CCC12
InChIKey: LCUJWGFEKPBUNF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Transcriptional activation activity in CV-1 cells expressing mineralocorticoid receptor
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.47, ALogP 4, HBA 2, HBD 0, PSA 70.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: XXQMHYGLGPUUDQ-AWNIVKPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.46, ALogP 3.3, HBA 4, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: ULRPDWFEDWSIRY-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: PAOPWNUFHBHBRD-IZZDOVSWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: USIRKXHEGVTPLO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: LXRKTOCLXUHNEM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 557.63, ALogP 4.09, HBA 6, HBD 2, PSA 116.25, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZSIKBIFOAPITGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.32, ALogP 1.61, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UDTWOBDYINGQOW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.37, ALogP 1.93, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: QRDJMZMVDBUNNQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.61, ALogP 0.35, HBA 8, HBD 2, PSA 122.73, QED 0.42
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: VYMHDKJVVMXTRF-MIRJVGOZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membranes using [3H](+)-pentazocine as radioligand
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 422.59, ALogP 4.81, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)N2CC(C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)Cc3ccccc32)cc1
InChIKey: FMPSZEWYBZCYDN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.58, ALogP 2.82, HBA 7, HBD 2, PSA 125.48, QED 0.36
Compound (SMILES): CCN(CCCl)CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1
InChIKey: KXAHVZWNLQSGOP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Tested in an HIV viral syncytium assay for inhibition of binding of recombinant CD4-gp120
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.88, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C/C(=C\c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: RCHSCTGFXSOIJV-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.38, ALogP 2.4, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: VRQIPPKZDSCZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(N)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GYXQPUAQJVSAFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 475.93, ALogP 4.58, HBA 5, HBD 2, PSA 103.42, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: VDNWZTJUPNHYID-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for its selectivity against human Cholecystokinin type A receptor isolated from a human gallbladder cDNA library and stably transfected into a COSM6 cell line; (n=1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 587.63, ALogP 4.82, HBA 4, HBD 2, PSA 102.06, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 227.05, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: VNKWQLNPJDASGU-MIRJVGOZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 530.49, ALogP 5.27, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: XFVDBPZKCNIFQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 504.97, ALogP 5.2, HBA 6, HBD 1, PSA 86.63, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CVMUUPNNEPVQCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 489.96, ALogP 5.44, HBA 5, HBD 2, PSA 89.43, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: TYQPKRBMBGDPDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 522.99, ALogP 5.51, HBA 7, HBD 1, PSA 88.02, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: VCKCQHDSLLCTDH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.56, ALogP 2.48, HBA 7, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(N=C=S)cc1
InChIKey: GJRRIUVXFQLNIK-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1
InChIKey: QJNQCJFRBTWUEL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 705.78, ALogP 5.85, HBA 7, HBD 3, PSA 139.83, QED 0.11
Compound (SMILES): CCOc1cccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1
InChIKey: ARIGBKUEKSXFAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 476.96, ALogP 5.88, HBA 5, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFSIFNLPOZYJPS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 2, PSA 92.5, QED 0.35
Compound (SMILES): CN(C(=O)Cc1ccccc1N=C=S)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KESWGPUNXUMNMF-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: HDOJQDDADGGFGH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BDCIRXKOEFOKIB-UAFMIMERSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membranes using [3H](+)-pentazocine as radioligand
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.47, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(N=C=S)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: HFZVNQMPSGSXHS-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: UVHZSMZRZLPWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 462.93, ALogP 5.49, HBA 5, HBD 1, PSA 69.56, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccc(SC)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ICHNXEMLSWGAAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 479, ALogP 6.2, HBA 5, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(SC)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HSXMIESEORMVHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 479, ALogP 6.2, HBA 5, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: CBDLIWLUTNCDTQ-WMCIRHBQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membranes using [3H](+)-pentazocine as radioligand
Measurement: Ki = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.43, ALogP 4.42, HBA 3, HBD 1, PSA 26.71, QED 0.65
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: ZLOBLTFULLQWKZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.58, ALogP 2.74, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(C)CCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JADIYQKOFRIHPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 474.99, ALogP 5.54, HBA 4, HBD 0, PSA 51.54, QED 0.35