lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: FSTGDSJHLKDASP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 479.67, ALogP 5.81, HBA 3, HBD 1, PSA 56.13, QED 0.42
Compound (SMILES): OC(CN(Cc1cccc(-c2cccs2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: ICFMDJMXVHQANS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro human CETP inhibitory activity assessed by measuring the rate of [3H]cholesteryl ester ([3H]CE) from HDL donor particles to LDL acceptor particles using human serum by serum transfer assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 469.53, ALogP 7.14, HBA 4, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CCOC(=O)C1CCCC(C(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: MACBSAQGLFHSQT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 413.49, ALogP 2.1, HBA 7, HBD 2, PSA 119, QED 0.38
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 315.35, ALogP 2.91, HBA 4, HBD 2, PSA 90.07, QED 0.73
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: BYQFZIDMWZQLEL-RNPORBBMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 748.89, ALogP 3.02, HBA 8, HBD 8, PSA 247.56, QED 0.14
Compound (SMILES): CCOC(=O)Cc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
InChIKey: VINVEDIMERRNIY-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 625.73, ALogP 4.03, HBA 8, HBD 2, PSA 131.86, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(COC)n4C)c2C)cc1
InChIKey: XEKXLZMTJOGXDK-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 583.69, ALogP 4.07, HBA 7, HBD 2, PSA 114.79, QED 0.26
Compound (SMILES): CCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: MEWZJCJSOWUGOM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.52, ALogP 4.23, HBA 5, HBD 2, PSA 71.42, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: IOOPRDTXOWLHHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 4.47, HBA 6, HBD 2, PSA 101.93, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)C2CCCCC2)cc1
InChIKey: NATAMMXFTCDJKF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.43, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): OB(O)O
InChIKey: KGBXLFKZBHKPEV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 61.83
Compound (SMILES): COc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)ccc1O
InChIKey: PHJUPBDWRVMJQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.37, ALogP 3.56, HBA 6, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: MEYNLPQFSDKAAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 317.34, ALogP 2.97, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(OC)c1
InChIKey: URRYDXXEGGXDQJ-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZIHRXQGOGSXZRF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.39, ALogP 1.92, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2)cc1
InChIKey: SZVMBGCUMABOMY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.38, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2)cc1OC
InChIKey: PLJQSRJZKINNOL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 2.11, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: HUZHVMMUEFXPIC-OXCMXQHTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 1A)
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 610.61, ALogP 3.53, HBA 8, HBD 3, PSA 158.82, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2F)cc(OC)c1
InChIKey: DBEAGEQUAIXDEA-SNAWJCMRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 288.32, ALogP 4.02, HBA 3, HBD 0, PSA 27.69, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1
InChIKey: PYSIIZCKWCWZPP-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: BEZRXKMOKQLKQE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.63, ALogP 5.79, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cc(-c3ccc(OC)cc3)nc2C)cccc1N(C)C
InChIKey: WKPWXRIKPSERBM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.65, ALogP 5.71, HBA 6, HBD 2, PSA 80.65, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CN(C)C(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: QFRQMCKTBBVNQA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): CN1CCN(c2nc(-c3cccs3)cc(-c3cccs3)n2)CC1
InChIKey: SMHGSXDLJAVPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 342.49, ALogP 3.69, HBA 6, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: ATACEPLTGPMHEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.32, ALogP 1.8, HBA 5, HBD 0, PSA 45.4, QED 0.82
Compound (SMILES): COc1cc(/C=C/c2ccoc2)cc(OC)c1
InChIKey: UUOXVOMLPNADJK-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 230.26, ALogP 3.47, HBA 3, HBD 0, PSA 31.6, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCN(C)C(=O)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: NEQBRWOTAUTWCX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 3.22, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCOC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: KDMOASCHWTZIML-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.6, ALogP 3.72, HBA 8, HBD 2, PSA 131.47, QED 0.34
Compound (SMILES): CN1CCN(c2nccc(-c3ccoc3)n2)CC1
InChIKey: JZNIYXGDZLXMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: HTLIQNNZGMWTCP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.63, ALogP 3.89, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3ccco3)n2)CC1
InChIKey: AKMGJJTVIPHEOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 310.36, ALogP 2.75, HBA 6, HBD 0, PSA 58.54, QED 0.74
Compound (SMILES): COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: ZENLKSOEGFDYPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.37, ALogP 4.25, HBA 5, HBD 0, PSA 61.19, QED 0.58
Compound (SMILES): Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QFKFDESGBPKPPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 399.37, ALogP 3.65, HBA 4, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: REDAATULTWUFNX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): Oc1cccnc1O
InChIKey: GGOZGYRTNQBSSA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 111.1, ALogP 0.49, HBA 3, HBD 2, PSA 53.35, QED 0.51
Compound (SMILES): CN1CCN(c2nccc(-c3ccccc3)n2)CC1
InChIKey: QHOBPFOGFURKFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3ccoc3)n2)CC1
InChIKey: CUMRTMUEBSGUNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.36, ALogP 2.75, HBA 6, HBD 0, PSA 58.54, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
InChIKey: UZPNDQMXOWZSMG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 431.53, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue expressing Tachykinin receptor 1
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COc1c(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: VJSAEWIULVXARB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.28, ALogP 5.28, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CSc1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIKey: SXTSFBHTDSDNGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.4, ALogP 4.19, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1
InChIKey: BALGSLLJFIYKHS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.4, ALogP 3.29, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(OC)nc21
InChIKey: NFDCRGXMKWFGHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 293.33, ALogP 2.81, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1ccnc2c1-n1ccnc1-c1cccnc1N2C1CC1
InChIKey: ILLGZSYGKUYLSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.34, ALogP 3.25, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: PPXVURQJPIDTTG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.57, ALogP 5.01, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ZQKYJYUHIBOEHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 423.51, ALogP 4.33, HBA 6, HBD 1, PSA 58.18, QED 0.41
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JSUGTZOUOKXRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.52, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: JXTQWHXHDNHUMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.51, ALogP 4.3, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: XFZDJYGPYBLGNO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 2.9, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(N(C)C)nc21
InChIKey: AEQDHFYUFMXEAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.4, ALogP 3.18, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): CCCCCC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: JJZDMZHYPPAQNX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.58, ALogP 5.6, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: CZOTZWJSMLDBSH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.6, ALogP 5.4, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC
InChIKey: KRFIIEPIJNLUBA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.5, HBA 7, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)cc(-c3cccs3)n2)CC1
InChIKey: VSIVIIUELCIWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.43, ALogP 3.22, HBA 6, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC(C)(C)C
InChIKey: PIZKWMLQOPEHGM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.57, ALogP 5.01, HBA 5, HBD 2, PSA 71.42, QED 0.49
Compound (SMILES): CCCCCNC(=O)N(C)c1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: QGDAAIPGJQYTCF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.63, ALogP 5.42, HBA 5, HBD 1, PSA 62.63, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3)C2)c1
InChIKey: QHRGJOOBZYAGCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.52, ALogP 4.16, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br
InChIKey: JCWJHMWNMPFPCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.27, ALogP 3.98, HBA 5, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: MTVAVVIWMMYFTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.82, ALogP 3.87, HBA 5, HBD 1, PSA 87.21, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: DLAUXCWQDZHKLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.37, ALogP 3.35, HBA 5, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C
InChIKey: PVNPCRMKZHRPEV-DHZHZOJOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.47, ALogP 3.44, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using crotonoyl-CoA as substrate preincubated for 90 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC1CCCC1
InChIKey: GSXKMMPZFVRZAU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 4.2, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN1CCN(c2nccc(-c3ccco3)n2)CC1
InChIKey: AFRJNNKMRAFXSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): CN1CCN(c2nccc(-c3cccs3)n2)CC1
InChIKey: WPXMLPNYJADRES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 260.37, ALogP 1.96, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: LZROMIIQKWLGFK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 2.37, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WTYYPLSFICPDGL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C1=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC1CC2
InChIKey: KCJMUDJRPFAATN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.43, ALogP 3.18, HBA 4, HBD 0, PSA 60.44, QED 0.78
Compound (SMILES): CSc1ccc(C2=C3c4cc(C)ccc4CCC3(O)OC2=O)cc1
InChIKey: LIYDQWDBNPWLMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.43, ALogP 3.82, HBA 4, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: PMNQILMCRCQLEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.84, ALogP 4.92, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CCCOc1ccc(NC(C)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: SCJNHFXNFYISNU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.4, ALogP 2.38, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CCCOc1ccc(NS(C)(=O)=O)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: ZHVARZCYBQDTHQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.48, ALogP 2.28, HBA 7, HBD 2, PSA 118.97, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(C)C1=O
InChIKey: JWIIKHRJOUQCQG-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.25, ALogP 1.31, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCN2C(=O)c3ccccc3C2=O)CC(=O)NO)cc1OC1CCCC1
InChIKey: FGYNRNOOSHCFPR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 3.13, HBA 8, HBD 2, PSA 139.31, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC
InChIKey: ALKGLLLPQJKCRV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 2.89, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)cc(-c3ccoc3)n2)CC1
InChIKey: UQWHVDPVOKMRDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat brain hippocampus
Measurement: Ki = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.4, ALogP 3.16, HBA 5, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): CCCCCNC(=O)Nc1c(N(C)C)ccc(C)c1OCCCn1cnc(-c2ccccc2)c1
InChIKey: FEPXBGTVAGOACR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: WDJVSROJMOYUQL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 3.15, HBA 6, HBD 2, PSA 101.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC
InChIKey: QXMYNGZVAQOGPB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.88, HBA 8, HBD 2, PSA 120.39, QED 0.3
Compound (SMILES): CCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: LPYZDKJBLZOXSN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.49, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
InChIKey: ONMIMCVGCGOVHM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: URQYGZHYLQIBIU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 2.85, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)cccc1N(C)C
InChIKey: FETJCLFYGUTKOI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.63, ALogP 5.41, HBA 6, HBD 2, PSA 80.65, QED 0.32
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2nnc(-c3ccccc3)n2)cccc1N(C)C
InChIKey: KURZETMTYGSFCT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.58, ALogP 4.19, HBA 7, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: YFSKDXWVNPXSTG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 2.76, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: RDXNYSSQQZEEJF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 3.69, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): Cc1cc(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: MEAMLMDMYOLDGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 4.41, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: DLSZETGYSLQFMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.42, ALogP 4.58, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: NWVGCEQIXKQQPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.34, ALogP 4.24, HBA 4, HBD 0, PSA 51.96, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OC(C)C)cc2)cc1
InChIKey: ILHVRYPRZRUQCQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 2.89, HBA 6, HBD 2, PSA 101.93, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YIASDUXALBOMQY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.9, HBA 6, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampus (+ 10 uM) CES membrane using [3H]prazosin as radioligand
Measurement: Ki = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)ncnc1N(C)C
InChIKey: GJZBXZYBMAYHRE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 465.6, ALogP 4.5, HBA 7, HBD 2, PSA 97.2, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(OC)cc3)c2)c(Br)cc(Br)c1N(C)C
InChIKey: NDHLGVPBOLIMQN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 637.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.2
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(C)c2-c2ccccc2)cccc1N(C)C
InChIKey: CVMNIXDUMPWJQL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccc(CCCC)cc3)c2)cccc1N(C)C
InChIKey: KGLIRNVBEZUXJQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.71, ALogP 6.74, HBA 5, HBD 2, PSA 71.42, QED 0.22
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2ccnc2-c2ccccc2)cccc1N(C)C
InChIKey: DMCPUDAATOTVFE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.6, ALogP 5.4, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCN2CCC(c3ccccc3)CC2)cccc1N(C)C
InChIKey: NDOWHJVXVUAWQD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.67, ALogP 5.71, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): CCCCCN(C)C(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: BQUFBLKXHOGXFE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.63, ALogP 5.74, HBA 5, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: RIZFWOPNUQFLEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.84, ALogP 3.9, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCCOc1ccc(N)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: HXPURCXUTVJMPO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.36, ALogP 2, HBA 6, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): CCCOc1ccc(-c2nccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: WVNAOGQEBKSVSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.46, ALogP 3.54, HBA 7, HBD 1, PSA 85.69, QED 0.57
Compound (SMILES): CCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: RUHZMCKGVNYCMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.5, ALogP 4.46, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): CCCCCNC(=O)Nc1cc(OCCCn2cnc(-c3ccccc3)c2C)ccc1N(C)C
InChIKey: CXZWCIQHJJIWSH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCCCCCNc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: GWNGILGEXQCQQI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.6, ALogP 6.08, HBA 5, HBD 1, PSA 42.32, QED 0.34
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C
InChIKey: WCEUIQJKUJZNNO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.66, ALogP 4.66, HBA 5, HBD 2, PSA 60.08, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: KXNVHENJOJLCLG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.49, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: GWMFOHRUWPDLIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.36, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: GWQZLZXJGKCWTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.9, ALogP 5.34, HBA 5, HBD 0, PSA 51.96, QED 0.51
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: KSVRGMHIRVZLOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 398.38, ALogP 4.41, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: XOMNQOPLQKUSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.84, ALogP 4.92, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CNc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: AYXIMYXGBUQQHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.85, ALogP 4.66, HBA 5, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): CN(C)c1c(Cl)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: LXAQAMCLZSMHIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.32, ALogP 5.33, HBA 5, HBD 0, PSA 55.2, QED 0.51
Compound (SMILES): COc1cc(C)c(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: JVSXXYYJAUHHFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.44, ALogP 4.59, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: UDXFDWQRRZOFEH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.49, ALogP 3.15, HBA 5, HBD 2, PSA 92.7, QED 0.37