lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OVBPIULPVIDEAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.4, ALogP 0.37, HBA 10, HBD 6, PSA 213.54, QED 0.27
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-MNOVXSKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCCC1)C1CCCCC1
InChIKey: RWNSISJNBAQNTF-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 210.32, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OOAXIFSPTMWLFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1
InChIKey: ICOHSUPELKBBLT-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 246.3, ALogP 1.76, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YIHWPQQGVKFHTC-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.45, ALogP 3.58, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: NKRNRLZUZGBLHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.39, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)CC2)cc1
InChIKey: UNHXJQNYRJHGEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.39, ALogP 3.36, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JGJKINSQWJXDJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): CC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: OTVSDBCOHIUIOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)CC2)cc1
InChIKey: ZBDNKMRXKULILB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KBDJGOANWVXJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQTIIZFXACL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 357.37, ALogP 1.04, HBA 6, HBD 2, PSA 149.47, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)cc(Cl)c3)C(=O)CC2)cc1
InChIKey: IIUNAOHQWDCVIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.28, ALogP 4.67, HBA 3, HBD 0, PSA 51.21, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HQMMKFBZUNKWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.66
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: USGGSIVMQBZIHX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.34, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: SOEDHSVWTZWFIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CSc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: UXHWDAJRTNZWPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XFYVUTWRZYOMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 141.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIKey: IMNTVVOUWFPRSB-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.51, ALogP 5.43, HBA 3, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: WJVLEIDMFWNIAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 0.394 nM (pChEMBL 9.399999618530273)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: RCGVWUMVXGRSPC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-QMMMGPOBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of KMO in rat brain homogenates using kynurenine as substrate measured after 5 to 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: IEFYZYNWWLPCJV-XEZPLFJOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 467.54, ALogP 2.28, HBA 6, HBD 2, PSA 101.73, QED 0.67
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: MIBJALISUVUJMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 as radioligand
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.38, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): COc1ccccc1CNC[C@@H](C)n1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: HCBZABVVDVASTO-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 553.58, ALogP 4.82, HBA 7, HBD 1, PSA 74.49, QED 0.3
Compound (SMILES): CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1
InChIKey: DZTZDGWFNHWZGV-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.57, ALogP 4.79, HBA 7, HBD 1, PSA 78.4, QED 0.31
Compound (SMILES): COc1ccc(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: CBEJYUZNCXVSSY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: IWWBRNDEGOVCTK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 308.39, ALogP 2.73, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: XTOLERVEHAIVDS-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.55, ALogP 4.38, HBA 6, HBD 1, PSA 65.26, QED 0.5
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F
InChIKey: QEHGOBQYTLEROX-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.54, ALogP 4.03, HBA 7, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F
InChIKey: OGZRDFCFZJLDGT-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.56, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCC(CC)N[C@@H](C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: UXNZETLDJXINSZ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.57, ALogP 4.63, HBA 6, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1
InChIKey: YGXJSXPQWMYNEJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3nccs3)c2=O)c1F
InChIKey: SHSXQSNMXRKMPX-OAHLLOKOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin releasing hormone receptor
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 530.57, ALogP 4.09, HBA 8, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: LBAODZYBBOYEOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CN(C)c2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: RQBYJPVEDCXUAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 348.45, ALogP 3.01, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KEFCIQSZJXXOLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 228.27, ALogP 0.68, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OEWOVUKXJDRRPE-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Scatchard analysis at concentration of the 10 uM :Apparent affinity constant (Kd) against tachykinin receptor 1
Measurement: Kd = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 424.57, ALogP 5.24, HBA 4, HBD 0, PSA 37.83, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: WXGMACVQSZVIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.4, ALogP 0.81, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FOOYRJIJNYBGIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.37, ALogP 1.13, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1
InChIKey: CQMWNAHSFVPGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Compound was evaluated for its inhibitory activity against the Caspase-8 enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: LRGMTNWEQDFLBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3sccc3C)c2=O)c1F
InChIKey: UOSJSHOYCNDHMM-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 543.61, ALogP 5.01, HBA 7, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O
InChIKey: ZOLCKIDHVSAZBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation by human PPAR alpha
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.96, ALogP 5.39, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 214.25, ALogP 0.29, HBA 3, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: AQHYGCRZCFWPCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.43, ALogP 0.85, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): O=C(O)Cc1cc2ccccc2nc1C(=O)O
InChIKey: IFXJDEHFADWURH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.21, ALogP 1.56, HBA 3, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
InChIKey: MMUPKVYIRSGJIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation by human PPAR alpha
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.98, ALogP 5.78, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: KYCGMLPXHVMDAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 268.22, ALogP 0.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): Cc1c(CNc2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: SVTGPTKXKFCHJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 334.43, ALogP 2.99, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N(C)Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: FUGFIYPWJLQXJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.39, ALogP 3.16, HBA 7, HBD 2, PSA 103.18, QED 0.7
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: RONZFRBULXXYSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: BLXKKGXDOHABAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 242.3, ALogP 0.93, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZQNHPPBUHNMQIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 242.3, ALogP 1.07, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O
InChIKey: QDABCLMXECRBLW-ZHAMKKIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for p60 c-Src SH2 domain by scintillation proximity assay (SPA)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 674.6, ALogP -0.48, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation by human PPAR alpha
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O
InChIKey: JLVVAYSKHQLKES-NCELDCMTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation by human PPAR alpha
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YLGGQMUYDSKQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 256.33, ALogP 1.46, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
InChIKey: BUVKCKNQUOBUGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation by human PPAR alpha
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: ATYLCJOUAUSNKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.42, ALogP 0.08, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): O=C(O)CCc1ccccc1CC1OCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: MWQOKLJIUWWZJC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro binding affinity was determined for platelet thromboxane receptor in presence of [3H]-SQ 29548
Measurement: Kd = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.94, ALogP 3.97, HBA 6, HBD 2, PSA 110.89, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: URTDYVBTGQDEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.33, ALogP 0.71, HBA 8, HBD 3, PSA 161.21, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CRCNSYRHGVJFMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 411.87, ALogP 0.6, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O
InChIKey: NEEKVKZFYBQFGT-BTJKTKAUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): COC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: DPHACENAZHGWHS-JRZJBTRGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was evaluated for its inhibitory activity against the Calpain-1 enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.42, ALogP 1.52, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation by human PPAR alpha
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1c(CSc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JULCQUSZPHPRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLKIMOHMTKTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against human NK1 receptor expressed in CHO cells using [3H]-substance P as radioligand
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: YYBYCBOPPNOBID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(C(F)(F)F)c1
InChIKey: FLPMIYWQXAHVEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1
InChIKey: VOFSSRGYMNQZKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: XEXFECRCBWCTCV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: XNEOAXKYJADVSI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)C(=O)CC2)cc1
InChIKey: GAAWMIACGLOHRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MNHWODGSAAWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human DDO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FUQOTYRCMBZFOL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 3500000 nM (pChEMBL 2.4600000381469727)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)cnc2n1
InChIKey: BWEWHULNTMEGEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 334.41, ALogP 3.03, HBA 7, HBD 2, PSA 103.6, QED 0.55
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-RBZQAINGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: CIPFCGZLFXVXBG-CNWJWELYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97696
Assay: Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) after 10 mins by pull-down assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)ccn3)C(=O)CC2)cc1
InChIKey: DUFCCGCFKPQHHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Displacement of [3H]anandamide from FAAH in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1cccc([N+](=O)[O-])c1
InChIKey: MVPKEMFRHCJQBS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.36, ALogP 2.41, HBA 7, HBD 1, PSA 93.83, QED 0.52