lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1477.71
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIKey: AKJKGSPZKUCMLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.3, ALogP 1.97, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIKey: FZHKGXFTVVEHNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.29, ALogP 1.92, HBA 6, HBD 0, PSA 71.06, QED 0.48
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1C.Cl
InChIKey: UZOQQWLFKZUEAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513.51, ALogP 6.12, HBA 4, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Br)c3)CC2)c1C
InChIKey: WEARRJZMFZNKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.52, ALogP 5.58, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1C
InChIKey: LXGOBFZKOTZTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.65, ALogP 4.82, HBA 5, HBD 1, PSA 49.74, QED 0.43
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
InChIKey: DUFCSNMDSADLDA-AWCRTANDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 558.68, ALogP 2.75, HBA 6, HBD 5, PSA 144.99, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN(C)[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: ORCYNGZEHSYSOL-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.41, ALogP 2.18, HBA 4, HBD 2, PSA 81.08, QED 0.8
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: XZXBDVWXAUGEJM-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.43, ALogP 1.9, HBA 4, HBD 2, PSA 81.08, QED 0.84
Compound (SMILES): Cc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1
InChIKey: DVOOMNUPZAOWQK-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 465.57, ALogP 6.66, HBA 4, HBD 1, PSA 58.78, QED 0.32
Compound (SMILES): O=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIKey: XOOAFHPHYHADMR-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.58, ALogP 6.41, HBA 5, HBD 1, PSA 58.78, QED 0.33
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(C)nc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: PWOGXCVNXUUYBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.66, ALogP 6.27, HBA 8, HBD 3, PSA 126.82, QED 0.21
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIKey: YTDHTKGXXMJUSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 555.66, ALogP 6.27, HBA 8, HBD 3, PSA 126.82, QED 0.21
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)c(C)nc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIKey: OSZSWXZVFKFWQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 569.69, ALogP 6.58, HBA 8, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)ccnc2[nH]c1=O
InChIKey: CSQZPTZTXIAXKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.45, ALogP 6.37, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C/C=C/CF
InChIKey: YANGDSFZAMQEBP-PMWAWBRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.3, ALogP 3.93, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/CF
InChIKey: XZWRXMFAFBSAJC-OWANBTPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 331.43, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Activity at methyl transferase activity PRMT3 by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN1CCCC1
InChIKey: UAJNLENNIUUUJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 541.74, ALogP 2.78, HBA 10, HBD 1, PSA 78.46, QED 0.43
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MCMMCRYPQBNCPH-ZQRMPTRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)O
InChIKey: MNABVDFXXRNXPM-VJANTYMQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human HAT by FRET assay
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 692.73, ALogP -3.83, HBA 10, HBD 14, PSA 383.91, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YUUZAORGNTXPTH-MUGJNUQGSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human HAT by FRET assay
Measurement: Ki = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 664.72, ALogP -2.96, HBA 10, HBD 12, PSA 348.03, QED 0.03
Compound (SMILES): COc1ccccc1S(=O)(=O)NC(=O)c1ccc(CCNC(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: LIQSGBTYYWHDRL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 645.74, ALogP 6.07, HBA 7, HBD 2, PSA 123.69, QED 0.18
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)c1C
InChIKey: ZGUZODALWPITEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.65, ALogP 4.82, HBA 5, HBD 1, PSA 49.74, QED 0.43
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(OC)c3OC)CC2)c1C
InChIKey: YDUDKJGTXYBWJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 504.68, ALogP 4.83, HBA 6, HBD 1, PSA 58.97, QED 0.38
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cc(F)ccc3F)CC2)c1C
InChIKey: GLNYEIITSMNOCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 480.6, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.Cl
InChIKey: ASOVUEAYNUYTLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.62, ALogP 5.83, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): CN(C)[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: BVCFCSMNJSVLMS-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 176.4 nM (pChEMBL 6.75)
Descriptors: MW 403.43, ALogP 1.58, HBA 4, HBD 2, PSA 86.87, QED 0.79
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: GSBVHKFSYMIBEJ-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 201.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.45, ALogP 1.3, HBA 4, HBD 2, PSA 86.87, QED 0.83
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): O=C(O)c1c(-c2ccoc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIKey: ATDGZNOWBWZPKH-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 441.51, ALogP 5.94, HBA 5, HBD 1, PSA 71.92, QED 0.37
Compound (SMILES): O=C(O)c1c(-c2ccco2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIKey: OJWSXOQDEQZLIF-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 441.51, ALogP 5.94, HBA 5, HBD 1, PSA 71.92, QED 0.37
Compound (SMILES): O=C(O)c1c(Cc2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIKey: VTWZBPNCNBFHII-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.57, ALogP 6.27, HBA 4, HBD 1, PSA 58.78, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)c1c(-c2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIKey: OLROOQOPWFIKGQ-UHFFFAOYSA-N
Target: Chaperone protein PapD (SINGLE PROTEIN), Escherichia coli
UniProt: P15319
Assay: Inhibition of Escherichia coli UTI89 PapD chaperon assessed as inhibition of biofilm formation
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 528.66, ALogP 5.34, HBA 6, HBD 1, PSA 84.72, QED 0.32
Compound (SMILES): Nc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)ccnc2[nH]c1=O
InChIKey: JFBYEBWUFLYJOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.43, ALogP 5.65, HBA 6, HBD 4, PSA 135.02, QED 0.22
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)c(C(F)(F)F)nc23)c2ccccc12
InChIKey: OBNOJVPSMKBZSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 577.42, ALogP 7.08, HBA 5, HBD 3, PSA 109, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: XJBQSGXAJXTXAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc2[nH]c1=O
InChIKey: GWOFQUMBWYKHFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(N)nc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: PZTDBPYUSLFPMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 560.62, ALogP 5.97, HBA 8, HBD 4, PSA 152.84, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: SMWGCUOXWXYZPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c3ccccc23)cc1
InChIKey: YMXZIONZPMRKQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(N)nc34)c3ccccc23)cc1
InChIKey: FYKJSVRVWQQAKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 574.65, ALogP 6.28, HBA 8, HBD 4, PSA 152.84, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VVZAITGOEUJALE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.81, ALogP 5.43, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: YWOXGHUXIOAVME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.36, ALogP 4.91, HBA 5, HBD 3, PSA 109, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1F
InChIKey: PBHPDNBOQXHOTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.8, ALogP 5.57, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIKey: JWXZQEPPXRGVKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.53, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.31
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIKey: QWIPVJLMPGXZNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: WJKGAKDYWUNBSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Br)ccc1OCCN1CCCCC1
InChIKey: JEGNCLQOHOHRIQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 > 44250 nM (pChEMBL 4.354000091552734)
Descriptors: MW 451.79, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Br)ccc1OCCNC1CCCCC1
InChIKey: MPBICLGGBPVNKB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 > 42820 nM (pChEMBL 4.368000030517578)
Descriptors: MW 465.82, ALogP 5.58, HBA 3, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc4cccnc34)CC2)c1C
InChIKey: WYBQEAZJHLUAGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.67, ALogP 5.36, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: IEWFOUIWCVNBEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.7, ALogP 5.77, HBA 4, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): Cc1c(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: XEIRMWXVTBJAKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.49, ALogP 5.59, HBA 4, HBD 0, PSA 31.72, QED 0.42
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: PRTPKXGHEAWNMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 527.54, ALogP 6.46, HBA 4, HBD 0, PSA 31.72, QED 0.32
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: Protein-L-isoaspartate(D-aspartate) O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P22061
Assay: Kinetic constant was measured for Protein Methylase II of Leishmania donovani promastigotes using supernatant (S12) fraction
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): CCC1(C)CC(=O)NC(=O)C1
InChIKey: ORRZGUBHBVWWOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 155.2, ALogP 0.84, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)cc2)cc1
InChIKey: MQOYVBIOLBQUDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 509.57, ALogP 5.55, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIKey: YPXMGOVZCUPJKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 513.53, ALogP 5.38, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]c1=O
InChIKey: CVSCUCWOAMDPDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 527.56, ALogP 5.69, HBA 7, HBD 3, PSA 126.82, QED 0.27
Compound (SMILES): Cc1nc(Nc2ncc(/C=C/c3ccc(O)cc3)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: DFUBAJWODJFOBB-QPJJXVBHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.56, ALogP 2.98, HBA 9, HBD 3, PSA 97.64, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
InChIKey: ACOXQYLJOQAHST-ZDUSSCGKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.46, ALogP 3.65, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2C1
InChIKey: ZXEQISNRIFKVAM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.55, ALogP 2.52, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(S(=O)(=O)N(C)C)c3)cc2C1
InChIKey: AHLBKGFPBFFUAD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.57, ALogP 2.4, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(C#N)c3)cc2C1
InChIKey: ZPTQWHBZIDRECZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.45, ALogP 3.02, HBA 3, HBD 1, PSA 69.96, QED 0.93
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c1
InChIKey: CGXMLTSZMHGHDD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.48, ALogP 3.35, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1Cl
InChIKey: ZEEMBWAWUBDSHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.76, ALogP 5.92, HBA 6, HBD 1, PSA 76.48, QED 0.3
Compound (SMILES): N#Cc1nc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIKey: SGVSXVSNOMTBFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 461.33, ALogP 5.13, HBA 7, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): NC(=O)c1nc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIKey: SQRKNQWEMACXHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): O=C(O)c1nc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIKey: FNFIFUITZVRZNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 480.33, ALogP 4.96, HBA 7, HBD 2, PSA 113.78, QED 0.39
Compound (SMILES): CCCCCCNCCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl
InChIKey: PYBQIWVUMRUOHI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 467.84, ALogP 5.83, HBA 3, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Br)ccc1OCCNCCCCCO
InChIKey: LPVDUIZFJKTWED-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 > 42460 nM (pChEMBL 4.372000217437744)
Descriptors: MW 469.81, ALogP 4.41, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Br)ccc1OCCNC1CC1
InChIKey: SCGJZSPWPIQECM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 = 37630 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.74, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): NCCCCCCNCCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl
InChIKey: NYYWKOMZLSXDEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 = 27850 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.85, ALogP 4.77, HBA 4, HBD 3, PSA 76.38, QED 0.36
Compound (SMILES): NCCCNCCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl
InChIKey: ASYAYEKJHOIEME-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 > 45250 nM (pChEMBL 4.343999862670898)
Descriptors: MW 440.77, ALogP 3.6, HBA 4, HBD 3, PSA 76.38, QED 0.49
Compound (SMILES): CC(C(=O)Nc1cccc(CC(=O)O)c1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: LVXNVVZRNSMDMZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.56, ALogP 6.34, HBA 4, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: QOSFZNMAGBGKDS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.93, ALogP 3.9, HBA 6, HBD 3, PSA 90.84, QED 0.53
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1
InChIKey: WZUZZJOQIBQWOW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 488.93, ALogP 3.81, HBA 8, HBD 3, PSA 133.98, QED 0.34
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C1CCCCN1
InChIKey: DXHPRGWXTHSUDR-YWSVKIIXSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.65, ALogP 4.9, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F
InChIKey: HOCFWFDAYHFZPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 594.59, ALogP 4.38, HBA 6, HBD 2, PSA 117.28, QED 0.24
Compound (SMILES): O=C(NCCNCCCNCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: OOCHSWKGVKRYIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 352.28, ALogP -0.09, HBA 4, HBD 4, PSA 82.26, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(N)c(=O)[nH]c34)cc2F)cc1
InChIKey: AXTIWSJTDAGPLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 542.58, ALogP 5.27, HBA 8, HBD 4, PSA 152.84, QED 0.24
Compound (SMILES): CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SMLAFWVCDIXCKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 521.91, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ARZCVFBDVGTDQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 505.45, ALogP 5.63, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(N[C@H](C)C(=O)O)c1
InChIKey: MWQRYNJQYPAIGN-MYSGNRETSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.52, ALogP 3.19, HBA 8, HBD 2, PSA 120.39, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cc1
InChIKey: GYWHBDTXHKFFLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 615.74, ALogP 5.74, HBA 10, HBD 3, PSA 120.43, QED 0.18
Compound (SMILES): O=C(N[C@H]1COC1=O)OCc1ccccc1
InChIKey: CWFZPRQDHIUBDO-VIFPVBQESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 221.21, ALogP 0.84, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1COC1=O
InChIKey: UUEMOTWYJKOUPP-JTQLQIEISA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 219.24, ALogP 0.66, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1COC1=O
InChIKey: UUEMOTWYJKOUPP-SNVBAGLBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 219.24, ALogP 0.66, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](CO)C(=O)O
InChIKey: ZKAJWHICESOZDJ-JTQLQIEISA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.25, ALogP 0.18, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CC(=O)Cc1cccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c1
InChIKey: HPSGNLPKUWWXQQ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.5, ALogP 3.28, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c1
InChIKey: SXOBKWKBKHTRHL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.49, ALogP 3.11, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c1
InChIKey: KTKAUYATGKDLDA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.54, ALogP 3.74, HBA 3, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CN4CCCC4=O)c3)cc2C1
InChIKey: ALRWRJAFXHMUJA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.56, ALogP 3.27, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c1
InChIKey: HEBVYFHUZGQKNN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.57, ALogP 2.91, HBA 4, HBD 2, PSA 92.34, QED 0.72
Compound (SMILES): FC(F)(F)c1csc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)n1
InChIKey: GVAVBMMGXMRLFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.36, ALogP 5.93, HBA 6, HBD 1, PSA 63.59, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ccncc4C(F)(F)F)ccc23)nc1
InChIKey: ZCDNRXVTKQTZEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4nnccc4C(F)(F)F)ccc23)nc1
InChIKey: CFSIXJDTQZHPLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncncc4C(F)(F)F)ccc23)nc1
InChIKey: DMVWXWJLDQNRIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: KDYJZZRGSCMQNQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIKey: USHRRYVVGLGHAL-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 697.65, ALogP 4.21, HBA 12, HBD 9, PSA 221.14, QED 0.12