lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c(C)c1
InChIKey: AQIYGSAXYBBKKP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.5, ALogP 4.39, HBA 5, HBD 1, PSA 72.43, QED 0.54
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(F)cc1)c1ccccc1
InChIKey: LZMWKHMCXZOKLD-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 474.52, ALogP 4.33, HBA 8, HBD 0, PSA 89.94, QED 0.31
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N(C)CCOc3ccc(C)cc3)no2)c1
InChIKey: CXEJAIAMYWFAII-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 396.44, ALogP 3.72, HBA 6, HBD 0, PSA 74.03, QED 0.55
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccco1
InChIKey: QREFKMJOPFCPHB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.31, ALogP 2.76, HBA 4, HBD 1, PSA 70.75, QED 0.94
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: RFCWKIKZPSTFMM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.78, ALogP 4.26, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): N#Cc1c(Cl)nc(SCc2ccccc2)nc1-c1ccccc1
InChIKey: AEXBGUMFZCKXCD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.84, ALogP 4.96, HBA 4, HBD 0, PSA 49.57, QED 0.38
Compound (SMILES): COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: UFZXCWBUTYSYAV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.37, ALogP 4.7, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIKey: RCOHHBZBGOVPHT-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 532.49, ALogP 6.21, HBA 5, HBD 1, PSA 71.53, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(NCC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIKey: SVLPCMOIRWXVAU-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.3, ALogP 1.26, HBA 9, HBD 1, PSA 175.59, QED 0.58
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.Cl
InChIKey: VEVJBLINPZSENK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 464.39, ALogP 3.44, HBA 8, HBD 1, PSA 74.09, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cc(Br)ccc21
InChIKey: MZAZTRVJSZNYRD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.26, ALogP 3.72, HBA 4, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1cccc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: JYIWNDMUBCCHHD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 450.45, ALogP 3.79, HBA 8, HBD 1, PSA 111.33, QED 0.54
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1ccc(Cl)s1
InChIKey: BGUYVAAADZNTNR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.81, ALogP 2.3, HBA 4, HBD 3, PSA 66.3, QED 0.6
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/c3ccncc3)SC2=S)cc1
InChIKey: MQGAFEIEODXTGX-GDNBJRDFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.45, ALogP 3.49, HBA 5, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)c1
InChIKey: ARGLRXKUMZJZEZ-YBFXNURJSA-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 394.48, ALogP 3.53, HBA 4, HBD 2, PSA 83.44, QED 0.6
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: SCHJAWUACXHPSB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89208 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.51, ALogP 4.14, HBA 4, HBD 3, PSA 79.46, QED 0.52
Compound (SMILES): Cc1ccc(Sc2ccc(NC(=O)CCl)cc2)c(C)c1
InChIKey: HJPLCQSVIMOFKY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.83, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIKey: XSKHIIXXVBOHDC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.77, ALogP 3.3, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(N(C)C)cc2)cc1OC
InChIKey: AEMPSERMEQEPEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.38, ALogP 3.03, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1
InChIKey: AGHRALKGLMEALT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.41, ALogP 2.51, HBA 4, HBD 1, PSA 75.6, QED 0.94
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)c1
InChIKey: RVCBOYLOEQZXCL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.43, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccc(Br)cc1
InChIKey: FVYIJOAOQUTQNI-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 340.22, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)ccc1O
InChIKey: PPSAGMBHHOWANP-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 427.46, ALogP 2.87, HBA 7, HBD 2, PSA 116.65, QED 0.77
Compound (SMILES): O=C(COCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: SNKLTYCGHGPHBB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.31, ALogP 4.32, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cnccn1
InChIKey: YUSYNPPRPBCFPI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.86, ALogP 3.53, HBA 7, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1
InChIKey: IFYFISZNXVWBMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 4.51, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1
InChIKey: YFDVIUYECSKAOK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): Nc1ccccc1Nc1ccccc1
InChIKey: NFCPRRWCTNLGSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O
InChIKey: PLMPKQWVNWFKBS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.4, ALogP 1.39, HBA 6, HBD 1, PSA 91.55, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(C=O)o2)c1
InChIKey: LTBBUGCIHLPXDB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.25, ALogP 2.94, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIKey: FOBQPWQGVDGQBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.66, ALogP 2.91, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: YRDOMFQFSOICJQ-PEZBUJJGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 2.71, HBA 5, HBD 1, PSA 88.07, QED 0.74
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccco1
InChIKey: RYCBFBPDOOLOBR-LDADJPATSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.65, HBA 4, HBD 1, PSA 70.96, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)CCSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl
InChIKey: SABLTVNQZWXAKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483, ALogP 4.83, HBA 8, HBD 2, PSA 107.95, QED 0.27
Compound (SMILES): NC(=O)C1CC(O)CN1c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIKey: XAIQGMLTYMTMMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.54, ALogP 1.62, HBA 8, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: QWUYMPAGXUXOLA-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1Cc1ccccc1
InChIKey: FZAVMCIZECKVHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)o1
InChIKey: TVGOMZAPJMONMH-LEDOBFOHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 3.67, HBA 4, HBD 0, PSA 45.92, QED 0.79
Compound (SMILES): Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: IMGBDCZKJNVLSA-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 434.97, ALogP 4.1, HBA 7, HBD 2, PSA 80.48, QED 0.46
Compound (SMILES): CCC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC)c3)o2)c1
InChIKey: KDALEXLATPDJJG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.41, ALogP 4.1, HBA 5, HBD 2, PSA 97.12, QED 0.69
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1
InChIKey: MUJJOVYQYSVVTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.9, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc2ncccn12
InChIKey: MXYVBSXWDFKDDB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.34, ALogP 3.55, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccccc2)n1
InChIKey: XOMZIARGIYGRDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC
InChIKey: OKPMLLDNPPMKRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.37, ALogP 2.91, HBA 8, HBD 0, PSA 114.2, QED 0.17
Compound (SMILES): CC(C)(Oc1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: FVEIRTGLVWCNCX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.26, ALogP 3.19, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O
InChIKey: VIHNWMZSOCQWNX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.48, ALogP 3.06, HBA 5, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): CC(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccccc1)C2=O
InChIKey: IYQGUSRVQQAKLP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.38, ALogP 3.88, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): Cc1cccc(OCc2nnc(SCn3nnc4ccccc4c3=O)o2)c1
InChIKey: YCDBNAWNULHPER-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.42, ALogP 2.81, HBA 9, HBD 0, PSA 95.93, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: DNALEPQAQDYUJE-UHFFFAOYSA-N
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  6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 382.44, ALogP 4.22, HBA 5, HBD 1, PSA 89.27, QED 0.64
Compound (SMILES): Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: XMKYNKRNHSQDDC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): CCOc1cccc(C(=O)NC2CCCCC2)c1
InChIKey: WVELEGYJTOJDST-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIKey: JGOLFYKTVLYSDQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.91, ALogP 3.5, HBA 8, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): CCCCCCn1c(=O)[nH]c2nc3cc(N)c(C)cc3nc2c1=O
InChIKey: NBZBKNQATXSMDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.39, ALogP 2.1, HBA 6, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: JWQDDMNOFLXSDL-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 346.39, ALogP 3.95, HBA 5, HBD 2, PSA 75.96, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: MLAUSULBYMVQSR-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 472.54, ALogP 5.2, HBA 6, HBD 1, PSA 81.12, QED 0.36
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1
InChIKey: AJPUJTAMBSRTEG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.29, ALogP 1.35, HBA 4, HBD 1, PSA 87.04, QED 0.82
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: STARTUSEPHAJAL-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 350.45, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1F)N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QYVUDFTVUORIIT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 2.21, HBA 4, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: CBNOIGRBFUWGEN-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 382.45, ALogP 4.45, HBA 6, HBD 1, PSA 88.37, QED 0.53
Compound (SMILES): Cc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O
InChIKey: FHUPLYMVBIGOOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.32, ALogP 3.36, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1Cl
InChIKey: APRMNRPQKUTJHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.79, ALogP 3.73, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZNKMEDRTTCAOSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.85, ALogP 5.21, HBA 3, HBD 2, PSA 46.43, QED 0.61
Compound (SMILES): Cc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1
InChIKey: JYZKKYDMIQUISY-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 292.37, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: SLRBOMATNPSAKZ-NSYGIPOTSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1364 nM (pChEMBL 5.864999771118164)
Descriptors: MW 477.59, ALogP 4.6, HBA 6, HBD 3, PSA 96.47, QED 0.31
Compound (SMILES): N#Cc1ccc(C(c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: RLRWNJQOIRCHKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 70.63, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N
InChIKey: DIONLSXNJVOXCD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 3.68, HBA 6, HBD 1, PSA 78.1, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CN(CC(=O)O)CN1CC2
InChIKey: IVBUYYLPPROEKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.36, ALogP 1.15, HBA 6, HBD 1, PSA 86.03, QED 0.89
Compound (SMILES): Nc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1
InChIKey: BFSIRHIRXMIVBW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1ccco1
InChIKey: TVBFOFWDKKVDRV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 227.22, ALogP 2.41, HBA 3, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1
InChIKey: VHOQWEUJKMWJCX-AATRIKPKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.25, ALogP 3.15, HBA 4, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): CCOC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1
InChIKey: SAYPMMRWNWIMRB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.41, ALogP 4.22, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2
InChIKey: SEQHYLZWTSGDQW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.42, ALogP 2.39, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): Cc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1
InChIKey: HPRRKNLGIZNGMC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.34, ALogP 4.02, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)cc1C
InChIKey: JTFLBPGBWGXRJH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.51, ALogP 4.23, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1
InChIKey: BPAVGRICVDIEBC-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 349.45, ALogP 2.59, HBA 5, HBD 1, PSA 76.49, QED 0.87
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)Cc1coc2cc3c(cc12)CCC3
InChIKey: QXXVLUHZNFQYLN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.39, ALogP 2.24, HBA 5, HBD 2, PSA 97.64, QED 0.8
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2.Cl
InChIKey: IKIZYJLQVZFGOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.44, ALogP 3.81, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): COc1cccc(Nc2ccc(C(=O)O)cc2N)c1
InChIKey: ZMDWUJQOSBAPKI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.28, ALogP 2.72, HBA 4, HBD 3, PSA 84.58, QED 0.73
Compound (SMILES): O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: CLUPORXXUBNDNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.33, ALogP 5.14, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(F)cc2)c1O
InChIKey: JCPHBSBXPBYVQO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Oc2ccc(Cl)cc2)c1C#N
InChIKey: SLCVJLPHILJWLG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.84, ALogP 3.76, HBA 6, HBD 0, PSA 72.21, QED 0.44
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccccc1Cl
InChIKey: URONVDSLEXGVMH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.82, ALogP 1.98, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: QTCCFWJAWJFDKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.3, ALogP 5.92, HBA 4, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): O=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIKey: SKIUFFVGBXNDNP-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 376.44, ALogP 3.64, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XTWZGRKXEVQUKD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.4, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12
InChIKey: BCJPYSNZIZUSSP-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 484.57, ALogP 3.7, HBA 7, HBD 1, PSA 98.19, QED 0.57
Compound (SMILES): Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: JMGDCZKPKPJJOJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.56, ALogP 3.87, HBA 6, HBD 1, PSA 97.07, QED 0.39
Compound (SMILES): CN(C)[C@@H]1CCC[C@@H]1OC(=O)C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: XDZZUWZCMSGGKN-VOMIJIAVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.44, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=CCc1cc(C)ccc1OCCOCCn1ccnc1.O=C(O)C(=O)O
InChIKey: UMONSKMCLAJJEG-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 286.38, ALogP 3.02, HBA 4, HBD 0, PSA 36.28, QED 0.52
Compound (SMILES): CC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: WFGCFWRGYKEMQQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.43, ALogP 2.59, HBA 6, HBD 0, PSA 64.85, QED 0.85
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3ccccc3)no2)cc1
InChIKey: CRPPZWJNXLEYCA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.4, ALogP 4.9, HBA 4, HBD 0, PSA 38.92, QED 0.64