lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIKey: VCRGBXUBYNLNRI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.99, ALogP 5.84, HBA 5, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): Cc1ccc(-c2csc(N)n2)s1
InChIKey: UXNSNCTVNSWUGZ-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 196.3, ALogP 2.76, HBA 4, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1
InChIKey: ABVSNZGOMLDHEJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 5.3, HBA 5, HBD 1, PSA 71.95, QED 0.26
Compound (SMILES): O=C(NN=C1CCCCCCC1)c1ccc2ccccc2n1
InChIKey: MCLPNCCILCKIFE-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.39, ALogP 4.06, HBA 3, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIKey: MCHBCECZCAMTQK-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 327.41, ALogP 2.23, HBA 5, HBD 0, PSA 83.76, QED 0.63
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCc2ccco2)c1C
InChIKey: MGOIUXYJYAIBBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.39, ALogP 4.57, HBA 3, HBD 2, PSA 54.27, QED 0.72
Compound (SMILES): Cc1ccc(CCC(=O)Nc2nccs2)o1
InChIKey: VHRJMOLKPWVEGH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 236.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: ZRCCDSAAMJJQCI-DFBITEFZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8255 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.38, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2OC)nc1C
InChIKey: LMOXMVZMHJCRNQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): Cc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nc1=O
InChIKey: QPSKMSMQYSJLFO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.53, ALogP 4.23, HBA 6, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): O=S1(=O)CCC(NC(=S)SCc2ccccc2Br)C1
InChIKey: UTLJHPMPJMKBNK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.35, ALogP 2.74, HBA 4, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BJFPPILHFRTJTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.33, ALogP 3.08, HBA 5, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): O=S1(=O)NC2CCCCCN2c2ccc(F)cc21
InChIKey: YUXMECOUFJYJTQ-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 270.33, ALogP 1.82, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: MAAUGCGFUCVFNI-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.51, ALogP 4.07, HBA 9, HBD 1, PSA 95.07, QED 0.33
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccs1
InChIKey: ZFDKMZPINGTQSH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1
InChIKey: TUVFQDXDUQYEJA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 282.37, ALogP 2.52, HBA 5, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1
InChIKey: OPAGGJQWNIEXLG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccccc1
InChIKey: ZFDSPMWGSWVSQU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.35, ALogP 3.68, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(CC)CC
InChIKey: NEMAWOKQQNERLD-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.44, ALogP 3.62, HBA 5, HBD 0, PSA 56.47, QED 0.58
Compound (SMILES): Cc1cc2c(c(=O)o1)C(C13C=CC(CC1)C3)C(C#N)=C(N)O2
InChIKey: IJMCKQRFZFKYNM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 2.47, HBA 5, HBD 1, PSA 89.25, QED 0.8
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1
InChIKey: BHZUADXFFCJVJD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.59, ALogP 4.3, HBA 7, HBD 1, PSA 114.63, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIKey: KKDMPKIAVFZDDP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.95, ALogP 3.06, HBA 5, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): CCOC(=O)CSc1n[nH]c(-c2ccco2)n1
InChIKey: VBGUIUDTXJDVDS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 253.28, ALogP 1.72, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): CC1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIKey: QPRAWRACYHQMTB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.38, ALogP 3.28, HBA 3, HBD 0, PSA 31.96, QED 0.84
Compound (SMILES): CCN1CCCC1Cn1cnc2c3cc(C)ccc3nc-2c1O
InChIKey: KISZFEXIAQSFHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 3.03, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12
InChIKey: FQKWMQPOAUZANS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 18098 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.5, ALogP 3.09, HBA 4, HBD 3, PSA 99.75, QED 0.36
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CMLGBHJXFXARAD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.34, ALogP 3.17, HBA 3, HBD 1, PSA 27.74, QED 0.82
Compound (SMILES): COc1cccc(NC2=Nc3cccc4cccc2c34)c1
InChIKey: FHSZDGCXOARJMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1
InChIKey: YBPHTKMACUYNBI-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.29, ALogP 2.82, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C
InChIKey: RLWAJCPBASPTIT-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 455.54, ALogP 5.88, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCO)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZKYYMPZOVWWFGZ-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)Nc1nc(-c2ccccc2)cs1
InChIKey: PZYCVTQMWKZRSM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.82, ALogP 3.65, HBA 6, HBD 1, PSA 81.18, QED 0.54
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)/C=C/c1ccccc1)C2
InChIKey: BKLKCCUOVOUKDJ-MDZDMXLPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.42, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: VAKBHISWSLOVQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.38, ALogP 2.77, HBA 4, HBD 3, PSA 71.95, QED 0.35
Compound (SMILES): O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: SDQHFKJLPGFNCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.5, ALogP 3.93, HBA 6, HBD 1, PSA 105.92, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CC1
InChIKey: RFZANRLFOWJIIA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.57, ALogP 2.57, HBA 7, HBD 1, PSA 114.48, QED 0.57
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1
InChIKey: IECRTUQVPQROOR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.39, ALogP 3.06, HBA 5, HBD 3, PSA 96.47, QED 0.66
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3Cl)nn12
InChIKey: KDEIWIGENYCHKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.28, ALogP 4.75, HBA 7, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)[nH]n2)cc1
InChIKey: ITHPJRLXRMOBAQ-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.52, ALogP 3, HBA 7, HBD 4, PSA 134.17, QED 0.26
Compound (SMILES): N#CC1=C(S)N(c2ccc(F)cc2)C2(CCCCC2)NC1=O
InChIKey: PDZNUYPGXCZLNO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 3.09, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): CCC(C)c1ccc(NC(S)=Nc2ccc(OC)cc2)cc1
InChIKey: IOJLUTCFOLKQCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.45, ALogP 5.24, HBA 2, HBD 2, PSA 33.62, QED 0.45
Compound (SMILES): N#CC1=C(c2ccccc2)/C(=C/c2ccccc2)OC1=O
InChIKey: PEODVUVNVGIRIB-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.29, ALogP 3.56, HBA 3, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1
InChIKey: HBXSBIPKHXJHIL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.41, ALogP 4.12, HBA 2, HBD 1, PSA 27.63, QED 0.84
Compound (SMILES): COc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: AURRUUAVZIMCTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.27, ALogP 4.45, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: BTWFOZDRYNSXRJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.4, ALogP 3.55, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): COc1cc(N)ccc1Cc1ccc(N)cc1OC
InChIKey: JONHCPXLZRZWKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 2.46, HBA 4, HBD 2, PSA 70.5, QED 0.83
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: HCTBOCWTVNSFNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.41, ALogP 3.23, HBA 5, HBD 1, PSA 93.83, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cc(=O)n(C)c(=O)n4C)C3)ccc2c1
InChIKey: JVOOFUPLYBAULU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.48, ALogP 1.98, HBA 7, HBD 0, PSA 90.61, QED 0.58
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12
InChIKey: XDAMEQLIEISCQF-BDWMUDNWSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.41, ALogP 2.69, HBA 6, HBD 1, PSA 68.88, QED 0.64
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccccc3Cl)=NO2)c2ccccc12
InChIKey: VOOJGCYWLXADSN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 352.82, ALogP 4.16, HBA 4, HBD 0, PSA 43.59, QED 0.71
Compound (SMILES): O=C(CC1CCCCC1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIKey: QXGIORGJKHSRIV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.64, ALogP 4.2, HBA 6, HBD 0, PSA 96.61, QED 0.61
Compound (SMILES): COC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: VGLRSQNHWBATKM-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 258.27, ALogP 2.95, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1F
InChIKey: OVOPXDVVOSMFFD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CN(C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3)c1ccccc1
InChIKey: CQGCFJFNPWNIKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.55, ALogP 3.87, HBA 6, HBD 1, PSA 71.69, QED 0.69
Compound (SMILES): CCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)C1CCS(=O)(=O)C1
InChIKey: NBYVHJCSPNGETH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.52, ALogP 2.33, HBA 8, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1C(C)C
InChIKey: HMOHMKQXIUEIPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.55, ALogP 4.09, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): c1cncc(-c2nnc(-c3cccnc3)nn2)c1
InChIKey: OLXAHCQKLVGQOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): CCc1ccccc1Nc1ccc(C(=O)O)cc1N
InChIKey: BFACUDUPULYJRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.3, ALogP 3.27, HBA 3, HBD 3, PSA 75.35, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1C
InChIKey: CNYKHWJPPNKXSN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.55, ALogP 1.94, HBA 5, HBD 0, PSA 78, QED 0.66
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCCCC3)cc21
InChIKey: GUWLCCIHKBSDCJ-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 291.35, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc2sccc21
InChIKey: RSBWZDOOOKJONJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.53, ALogP 3.45, HBA 4, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: UJVXVFYZZYIRIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.52, ALogP 3.92, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)c(C)cc2c1
InChIKey: QBEHMLGYUMXETA-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 442.49, ALogP 4, HBA 7, HBD 2, PSA 106.98, QED 0.5
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(C)c1C
InChIKey: NMYKRTSCBSQBSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.55, ALogP 5.03, HBA 4, HBD 1, PSA 46.08, QED 0.48
Compound (SMILES): Cl.O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIKey: GPQGVTLBJKGBFE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.32, ALogP 3.28, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): FC(F)(F)c1nc(-c2cccs2)ncc1-c1nnnn1-c1ccc(Cl)cc1
InChIKey: AFPQJEYVQPKFNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.8, ALogP 4.52, HBA 7, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O
InChIKey: BTWRWRYLPHPOMS-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.9, ALogP 4.46, HBA 5, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: QKZPGEJNTVPWAH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.55, HBA 7, HBD 1, PSA 73.97, QED 0.39
Compound (SMILES): COC(=O)Oc1ccc(/C=C/C(=O)OC(C)C)cc1OC(=O)OC
InChIKey: VAYUHQPNGALJSU-SOFGYWHQSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.31, ALogP 2.94, HBA 8, HBD 0, PSA 97.36, QED 0.35
Compound (SMILES): CCn1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: VHPOIZXYCKOCRC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.52, ALogP 3.28, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1
InChIKey: ZSCAYYQXWLJZGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 1.87, HBA 8, HBD 2, PSA 125.68, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3n2)cc1OC
InChIKey: HYKNHFHXGWYCIJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.37, ALogP 3.98, HBA 8, HBD 1, PSA 103.78, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1ccccc1)CS2
InChIKey: ZRTBFUJKBYAYMQ-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 340.47, ALogP 3.98, HBA 5, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CC(C)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1
InChIKey: BXZZMVFMFMOOLE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 294.83, ALogP 2.69, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)NC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIKey: ZZOLUJJABXJPPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.55, ALogP 4.27, HBA 4, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): CCOc1ccc(CC2SC(Nc3ccccn3)=NC2=O)cc1
InChIKey: IHKFDNUVZIPCII-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 25101.18 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.41, ALogP 3.13, HBA 5, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)C1C2CCCCC21
InChIKey: XKGKSKKKLRKNHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.32, ALogP 3.07, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cn1cc(CNCC2CCCO2)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: QQBJIDNYPIZBIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 4.15, HBA 5, HBD 1, PSA 48.31, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)cs1
InChIKey: OHXYWCQOAGHELI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): C=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2
InChIKey: LHMYFFQVDQVVDO-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 349.21, ALogP 3.63, HBA 6, HBD 0, PSA 60.26, QED 0.63
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCc1cn2ccccc2n1
InChIKey: VROWIWYEWQCMRD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.35, ALogP 1.84, HBA 4, HBD 2, PSA 83.7, QED 0.9
Compound (SMILES): COCc1cc(O)nc(Nc2nc(C)c3ccc(C)cc3n2)n1
InChIKey: JXCCZEPRYGNWMX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.35, ALogP 2.63, HBA 7, HBD 2, PSA 93.05, QED 0.76
Compound (SMILES): COc1cc2[nH]c(=S)n(CCN3CCOCC3)c(=O)c2cc1OC
InChIKey: NQDAKYQBANJWBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.43, ALogP 1.41, HBA 7, HBD 1, PSA 68.72, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: YJRYARLSNWFHFR-ODAXIHTASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.92, ALogP 3.85, HBA 5, HBD 1, PSA 82.08, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIKey: UNHSODANZBMGKD-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 3.64, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: DHYINZKOECIVEY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.39, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: SJWOKRBZBYYBFW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.36, ALogP 2.59, HBA 4, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COc1ccc(CC2(CO)CCN(C(C)COc3ccccc3)CC2)cc1
InChIKey: KIUJEASPRLEBRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  115.26 nM (pChEMBL 6.938000202178955)
Descriptors: MW 369.51, ALogP 3.78, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): O=C(NN1C(=O)c2cc(Br)ccc2NC1c1cc(Br)cc(Br)c1O)c1ccncc1
InChIKey: PGBBGJSVUXJAJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 597.06, ALogP 4.99, HBA 5, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): Cc1ccccc1C1=NCC(=O)N(CC(=O)NCc2ccco2)c2sc3c(c21)CCCC3
InChIKey: OGNMIHJERRUPCO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 4.03, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1C
InChIKey: HJRCTBNHCHCNBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.87, ALogP 4.86, HBA 4, HBD 2, PSA 74.85, QED 0.64