lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(O)COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O
InChIKey: XEMABSKOHROFJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.38, ALogP 3.87, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COCC(O)COc1ccc(OCc2cccc(Cl)c2)cc1C(C)=O
InChIKey: XYKKEWPKVZCKON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.83, ALogP 3.51, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): COCC(O)COc1ccc(OCc2cccc(F)c2)cc1C(C)=O
InChIKey: BTUASFZITPIXRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.37, ALogP 2.99, HBA 5, HBD 1, PSA 64.99, QED 0.71
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DWXCNNUZEBMCMR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 519.53, ALogP 5.29, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(Cl)cc3)c(C)c2c1O
InChIKey: KBYLYZYSBMPRGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 349.26, ALogP 6.3, HBA 2, HBD 1, PSA 33.37, QED 0.6
Compound (SMILES): CCC(C)NCc1ccc2n1-c1ccccc1SC2c1ccc(OC)cc1OC
InChIKey: KINZMPRXMDYDFD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.57, ALogP 5.58, HBA 5, HBD 1, PSA 35.42, QED 0.55
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(CCC)c2c1O
InChIKey: JDOGTWOJGISAJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.89, ALogP 6.3, HBA 3, HBD 1, PSA 42.6, QED 0.53
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)cc(C(C)(C)C)c(O)c3c2C)cc1
InChIKey: UCFHXAAZOLTBBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 358.87, ALogP 6, HBA 3, HBD 1, PSA 42.6, QED 0.62
Compound (SMILES): CN(C)Cc1ccc2n1-c1ccccc1SC2c1ccccc1
InChIKey: FDBYIIBXPLWFTK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 320.46, ALogP 4.73, HBA 3, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN1C2CCCC1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIKey: SBVUOEWNVMMLHY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.37, ALogP 2.74, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 4.198 nM (pChEMBL 8.380000114440918)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): c1cc(OCc2ccc(Cc3nnn[nH]3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: HWSZZEHYQFDFID-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 423.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
InChIKey: INRQTVDUZFESAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.34, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-GDLCADMTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TZJJJPCPZWMZGF-XGPROSGXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 522.63, ALogP 3.34, HBA 7, HBD 3, PSA 148.8, QED 0.23
Compound (SMILES): COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-NREMKMRBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIKey: HDQPLPMETHVQRE-RBBYZGPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: ILRGQKBXWMOPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.47, ALogP 3.39, HBA 5, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): C[Si](C)(C)OC1(C#N)CCCCCCC1
InChIKey: QWVXMIONALNWMJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 225.41
Compound (SMILES): O=c1c(OCCBr)c(-c2ccc(OCCBr)c(OCCBr)c2)oc2cc(OCCBr)cc(OCCBr)c12
InChIKey: OCIPTKDVKGXQGX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain particulate cGMP phosphodiesterase
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 836.99, ALogP 7.33, HBA 7, HBD 0, PSA 76.36, QED 0.14
Compound (SMILES): CC1(O)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XEZLBSOUHPGMPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.38, ALogP 2.41, HBA 5, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: ZSVQUSFCJUITKQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 304.78, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CC1(O)OC(=O)C(c2ccsc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: IJCAHTOZDZAWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.42, ALogP 2.33, HBA 6, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC(=O)c1cc(OCCCC#N)ccc1OCc1ccc(Cl)c(Cl)c1
InChIKey: LJCFJHVECVSISY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.26, ALogP 5.46, HBA 4, HBD 0, PSA 59.32, QED 0.45
Compound (SMILES): CC(=O)c1cc(OCCCC#N)ccc1OCc1cccc(Cl)c1
InChIKey: UKPQPLQARAPWFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.81, ALogP 4.8, HBA 4, HBD 0, PSA 59.32, QED 0.51
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: JETWJZFQCFXJCC-NLJOTIRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.67, ALogP 4.65, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SOCDFDQSDXQOHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.83, ALogP 2.92, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VHAKQCXBMKLGNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 444.4, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.52
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OQDKPQRAGXTOIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.82, ALogP 3.06, HBA 5, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CC1(O)OC(=O)C(c2cc3ccccc3s2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: IJJFJQXHOVQXGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.48, ALogP 3.48, HBA 6, HBD 1, PSA 80.67, QED 0.68
Compound (SMILES): CC1(O)OC(=O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KRTQGUUHKYUHLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 380.37, ALogP 2.54, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC(C(C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: OBYGAPWKTPDTAS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 282.3, ALogP -2.32, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): CC(=O)c1cc(OCc2cccc(C)c2)ccc1OCCCC#N
InChIKey: DYSBRAZDKSADNE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.39, ALogP 4.46, HBA 4, HBD 0, PSA 59.32, QED 0.53
Compound (SMILES): O=C(O)CCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: CJHKHMLTUPIPBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.29, ALogP 1.99, HBA 4, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): COc1cc(COc2ccc(OCCCC#N)c(C(C)=O)c2)cc(OC)c1
InChIKey: GKBLJGJUCOGKLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.42, ALogP 4.17, HBA 6, HBD 0, PSA 77.78, QED 0.46
Compound (SMILES): CCC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCC#N
InChIKey: PFKBZIJBXFAIRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.38, ALogP 4.68, HBA 4, HBD 0, PSA 59.32, QED 0.49
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2oc1=O
InChIKey: NXRGVVQIAHFCSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 0, PSA 97.37, QED 0.53
Compound (SMILES): COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: JDNSAFIIOVPTOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: GXFXMBTYRNXLMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: LVUUTOUXLZZNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1
InChIKey: HAZCKGIPEIZFCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 286.29, ALogP 2.68, HBA 6, HBD 0, PSA 78.36, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O
InChIKey: HQTNJPCZUQAYAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: PDBHRMUGMOPNOC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: RTCBYXJWDJFNFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.43, ALogP 3.45, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JMJKKHVSMQBPSU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 453.31, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c3)cnc2n1
InChIKey: OSRHQFAITKCASI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.41, ALogP 0.38, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: YZVGEGYNFZFQAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.37, ALogP 2.54, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1
InChIKey: SGJMILOGOMOIPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.41, ALogP 0.38, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(O)cc2oc1=O
InChIKey: QEEXKPYVMOIPKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.12, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: DOCLKVJOWLIWLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 284.32, ALogP 1.5, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: OSQJCAMJAGJCSX-NKWVEPMBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.26, ALogP 0.27, HBA 4, HBD 2, PSA 92.86, QED 0.67
Compound (SMILES): CN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MJZQRNCUULBFRH-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the ability to displace [3H]spiperone at Dopamine receptor D2 in porcine anterior pituitary gland as high affinity state
Measurement: Kd = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.34, ALogP 2.43, HBA 4, HBD 3, PSA 69.72, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: MFKKKXUEHHEZCH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.32, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): CC(=O)c1cc(OCc2ccccc2)ccc1OCCCC#N
InChIKey: ITUVLOPVFYQUKT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.36, ALogP 4.15, HBA 4, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1C=O
InChIKey: MXYCKAMOLHBKPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.78, ALogP 4.41, HBA 4, HBD 0, PSA 59.32, QED 0.53
Compound (SMILES): COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCC#N
InChIKey: QJCMXFYGFYKJFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.76, ALogP 3.61, HBA 5, HBD 0, PSA 68.55, QED 0.76
Compound (SMILES): CCC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N
InChIKey: SUXSVWGNGHSFNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.84, ALogP 5.19, HBA 4, HBD 0, PSA 59.32, QED 0.46
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIKey: JXMFDLWMSGZNOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.81, ALogP 3.83, HBA 5, HBD 0, PSA 73.58, QED 0.52
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O
InChIKey: FMWFBKVHLXWFOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 330.36, ALogP 3.18, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): NC1(C(=O)O)CCc2cc(P(=O)(O)O)ccc21
InChIKey: ZNQZXIHSJUDIKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against Metabotropic glutamate receptor 2 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.18, ALogP -0.33, HBA 3, HBD 4, PSA 120.85, QED 0.54
Compound (SMILES): CC1(C)CC(N)(C(=O)O)c2ccc(C(=O)O)cc2O1
InChIKey: AADMYFPTDLOICR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonistic activity against Metabotropic glutamate receptor 1 was determined
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 265.26, ALogP 1.18, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): CCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: DWEKBCBUCZZCAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.4, ALogP 3.31, HBA 5, HBD 0, PSA 73.58, QED 0.46
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: CHDGAVDQRSPBTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.32, ALogP 2.14, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O
InChIKey: FOFLTCHJLCTGDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.29, ALogP 1.75, HBA 5, HBD 0, PSA 73.58, QED 0.61
Compound (SMILES): C[C@H](Nc1ccc(P(=O)(O)O)cc1)C(=O)O
InChIKey: LPUGVABXBRTZLJ-LURJTMIESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against Metabotropic glutamate receptor 2 was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 245.17, ALogP 0.37, HBA 3, HBD 4, PSA 106.86, QED 0.57
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: OYJDENWYBFBARN-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 2.96, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: YBEUIAYJOLGULC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the ability to displace [3H]spiperone at dopamine receptor in porcine anterior pituitary gland as high affinity state
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 285.32, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2cc(Br)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SETZXJXEHHDPBP-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the ability to displace [3H]spiperone at Dopamine receptor D2 in porcine anterior pituitary gland as high affinity state
Measurement: Kd = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 346.22, ALogP 3.61, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl
InChIKey: ABTXGJFUQRCPNH-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): C[Si](C)(C)OC1(C#N)CCCCCCCCCC1
InChIKey: IIBRXJWCQUPYSX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.49
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2cccc3ccccc23)cc(C(C)(C)C)n1C
InChIKey: XIKOLGCMIGCYAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 4.91, HBA 4, HBD 2, PSA 72.36, QED 0.64
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1c(C)c2cc(OS(=O)(=O)c3ccccc3)ccc2oc1=O
InChIKey: VTJREPMDBYLQPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.36, ALogP 3.18, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc(C4CC4)on3)cc2oc1=O
InChIKey: ZMQCEAWOLZEWGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 311.34, ALogP 3.85, HBA 5, HBD 0, PSA 65.47, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OC(C)c3ccc(C(C)C)cc3)cc2oc1=O
InChIKey: YLMNENUKJABXHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 5.67, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCCCc1ccccc1)N2
InChIKey: DUVQUANDZLREPW-ZPVUCFGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 392.54, ALogP 5.11, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12
InChIKey: SYPDTJJRLTXCOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.43, ALogP 4.9, HBA 3, HBD 3, PSA 83.22, QED 0.58
Compound (SMILES): CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: GLDQOWDWBXXGMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.28, ALogP 4.62, HBA 2, HBD 4, PSA 86.02, QED 0.62
Compound (SMILES): C[Si](C)(C)OC1(C#N)CCCCCCCC1
InChIKey: NURQXZMJSRAFHN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 239.43
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: BAFPOPZDJVJGOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.26, ALogP 5.05, HBA 3, HBD 3, PSA 83.22, QED 0.65
Compound (SMILES): NCC1(O)CCCCCCCCCC1
InChIKey: WTKNITUMWGBQHP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 199.34, ALogP 2.59, HBA 2, HBD 2, PSA 46.25, QED 0.68
Compound (SMILES): NCC1(O)CCCCCCCC1
InChIKey: ZOABMWGDUNKHDD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 171.28, ALogP 1.81, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: ARPIRHYHUOOCNG-SFYZADRCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 245.29, ALogP 0.9, HBA 4, HBD 1, PSA 64.59, QED 0.74
Compound (SMILES): CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: RKYCRMZFYDRREV-SFYZADRCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 259.31, ALogP 1.15, HBA 4, HBD 1, PSA 64.59, QED 0.82
Compound (SMILES): NCC1(O)CCCCCCC1
InChIKey: XXIJRFAMOZLPPB-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 157.26, ALogP 1.42, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(C)C)cc3)c(C)c2oc1=O
InChIKey: JHDLMWPPMLTANW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 5.42, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): NCC(O)C1CCCCCCCCCC1
InChIKey: VKWJATKFIOAEFG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.36, ALogP 2.84, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: AGPJJABFFVKIAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.48, ALogP 4.48, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2Cl)cc(C(C)(C)C)n1C
InChIKey: VZFJFMXMIJCYNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.29, ALogP 5.06, HBA 4, HBD 2, PSA 72.36, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccc(F)cc2)cc(C(C)(C)C)n1C
InChIKey: PVLJHCGNLKOJPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.39, ALogP 3.89, HBA 4, HBD 2, PSA 72.36, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)cc(C(C)(C)C)n1C
InChIKey: FETIVRQJTSQCQU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.43, ALogP 4.06, HBA 4, HBD 2, PSA 72.36, QED 0.83
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCCCc1ccccc1)N2
InChIKey: VKTMPSYAAVEMEO-WXFOFVMLSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 392.54, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1
InChIKey: MUMGWDYNZQYWRF-XNVGXSDDSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 300.4, ALogP 3.25, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC(C)N(C(=O)N1C[C@H](N)[C@H](C(=O)O)C1)C(C)C
InChIKey: CZTJOICKHOKDTE-ZJUUUORDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.33, ALogP 0.57, HBA 3, HBD 2, PSA 86.87, QED 0.77
Compound (SMILES): CC(C)N(CCO)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: XFBBEYLGPGBWCF-BDAKNGLRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 259.31, ALogP -0.85, HBA 4, HBD 3, PSA 107.1, QED 0.61
Compound (SMILES): CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)CC)c2O1
InChIKey: GOOLNYDYOYAIMJ-OBNKUBODSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 288.39, ALogP 3.25, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC(C)N(CCCC(=O)O)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: JUAYSCHGXJCZSP-ZJUUUORDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.34, ALogP 0.03, HBA 4, HBD 3, PSA 124.17, QED 0.64
Compound (SMILES): CC(C)N(CCCCCO)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1
InChIKey: SDBSHOSAZVYBRD-NEPJUHHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.39, ALogP 0.32, HBA 4, HBD 3, PSA 107.1, QED 0.59
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCc3ccccc3)cc2)cc1
InChIKey: PUQJJRGBGLTXFN-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.46, ALogP 4.87, HBA 4, HBD 1, PSA 71.44, QED 0.26
Compound (SMILES): CCOC(=O)[C@]1(C)CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEVHROPPRSPSAW-BSRMJOFQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.66, ALogP 3.45, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): O=C1CCCCCCCC1
InChIKey: BAUZLFKYYIVGPM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 140.23, ALogP 2.69, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O
InChIKey: MWIMIUYDIJPFOF-LBPRGKRZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.44, ALogP 2.82, HBA 4, HBD 1, PSA 64.59, QED 0.82
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1CC(C)(C)N=C1N(C)C2=O
InChIKey: PMEDQEVTXOFIQD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: RDZZJAYBTFSBNH-BDAKNGLRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.34, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.89
Compound (SMILES): CCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DUIUQVMNEORCSH-MNOVXSKESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 64.59, QED 0.87
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: LDWUTNIBCYFOMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 349.82, ALogP 4.4, HBA 3, HBD 3, PSA 83.22, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccccc1Cl
InChIKey: ZYAGTYJEVFJBND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.82, ALogP 4.4, HBA 3, HBD 3, PSA 83.22, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: GOCKTVHEDRVDCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 333.36, ALogP 3.88, HBA 3, HBD 3, PSA 83.22, QED 0.75
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): NCC(O)C1CCCCCCCC1
InChIKey: DPZZNVKBRAZGQC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 185.31, ALogP 2.06, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccccc2)cc(C(C)(C)C)n1C
InChIKey: RSXVPNKVQYUECM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 329.4, ALogP 3.75, HBA 4, HBD 2, PSA 72.36, QED 0.84