lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2
InChIKey: OABPYEPFFQYIAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.48, ALogP 2.89, HBA 5, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): COCCN1Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2C1=O
InChIKey: YDRKWIZVWAPGRJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 1.95, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): O=C(Nc1cnc2sccn2c1=O)c1ccc(Cl)cc1Cl
InChIKey: UOSZYBMMQZRSLM-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 340.19, ALogP 3.32, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)N3CCCc4ccccc43)C(=O)C2C)cc1
InChIKey: ITORSNNQNYRGMQ-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 377.44, ALogP 3.13, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIKey: PNASGHGYIRUXOX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.36, ALogP 1.98, HBA 6, HBD 1, PSA 83.6, QED 0.83
Compound (SMILES): O=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl
InChIKey: LAZRVSMNESJTSW-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 348.86, ALogP 3.75, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CNC(=O)NC(=S)NC(=O)c1ccc(OC)cc1
InChIKey: ZAWFZRFBTBWVPW-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.31, ALogP 0.64, HBA 4, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccc3O)nc3ncccn23)cc1
InChIKey: CHQQVRMBYDSERL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 2, PSA 62.45, QED 0.6
Compound (SMILES): CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O
InChIKey: JIRCBWBHDJQPND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.55, ALogP 3.44, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc2c(c1)OCCO2
InChIKey: KRCLZFXPYJAJPD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.53, ALogP 2.44, HBA 7, HBD 1, PSA 93.48, QED 0.71
Compound (SMILES): Clc1ccc(-c2cc[nH]n2)cc1
InChIKey: HLCXWJKNVWWWOF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 178.62, ALogP 2.73, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COc1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIKey: JNSRLOPYOKWBBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.35, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2cccnc2)cs1
InChIKey: PQGFKOQKMYHLRJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIKey: IVYKAVMWXQNGAL-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 434.58, ALogP 3.17, HBA 5, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): O=C(O)Cn1c(SCc2ccccc2)nc2ccccc21
InChIKey: MRSJYQOUPBHILP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 298.37, ALogP 3.41, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CN1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: DXNSHODAUNUOQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.25, ALogP 2.32, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: MOXDIDMIYXSCGZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.39, ALogP 3.92, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccccc1-c1nc(C)c(C(C)=O)c(S)n1
InChIKey: WWZHSVAQYLSFKH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.35, ALogP 2.95, HBA 5, HBD 1, PSA 52.08, QED 0.53
Compound (SMILES): Nc1nn(-c2cccc(F)n2)cc1-c1ccccc1
InChIKey: XHTYRUFTVZVORB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.27, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1
InChIKey: VNAGWMZGRMLBTF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.52, ALogP 2.5, HBA 9, HBD 0, PSA 119.67, QED 0.3
Compound (SMILES): c1cc2c(cc1NC1CCCCCC1)OCO2
InChIKey: JTWBZEVIQUKEPD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.31, ALogP 3.55, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): C[C@]12CCC(O)CC1CCC1C2CC[C@]2(C)C(c3cc(C(F)(F)F)[nH]n3)CCC12
InChIKey: VDGOOKRFIJJCSX-YBAJNNECSA-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 410.52, ALogP 5.92, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)NC(C(C)(C)C)CO2
InChIKey: KACIGXXYHOZGNQ-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 205.3, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCCSCc1c(F)cccc1Cl
InChIKey: DNSOQSPEPSMKGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.85, ALogP 4.15, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1
InChIKey: VBEFKKAUPMBZSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.34, ALogP 2.38, HBA 7, HBD 1, PSA 86.11, QED 0.94
Compound (SMILES): CSC1=NC(=O)/C(=C\c2cccc3ccccc23)S1
InChIKey: FAJYWVDEEQKXAU-UKTHLTGXSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.39, ALogP 4.17, HBA 3, HBD 0, PSA 29.43, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: SQFBOETWSLMDBM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.84, ALogP 3.34, HBA 4, HBD 3, PSA 70.79, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C#N)n2Cc2ccccc2)c1
InChIKey: SCSUAFQDIXAZKE-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 455.61, ALogP 4.03, HBA 7, HBD 0, PSA 91.88, QED 0.45
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIKey: WRRGFFYTLWGXFT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 429.46, ALogP 2.18, HBA 10, HBD 1, PSA 109.62, QED 0.57
Compound (SMILES): COC(=O)c1cccc(N)c1CN1CCN(c2c(C)cccc2C)CC1
InChIKey: IBBWSQHOBDVPGV-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 353.47, ALogP 2.99, HBA 5, HBD 1, PSA 58.8, QED 0.68
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: TZHLHFUAOYHAHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.3, ALogP 3.34, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)ccc1F
InChIKey: XXOFJFVVODJDPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.33, ALogP 2.61, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1
InChIKey: SEYHHZWWLQUALC-SUIAZJLOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.47, ALogP 3.76, HBA 6, HBD 1, PSA 83.04, QED 0.8
Compound (SMILES): O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: NPOSBEMUNPRALY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.34, ALogP 1.93, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): C[C@H](N)c1nnc(SCC(N)=O)o1.Cl
InChIKey: FBGGBALLRSIRQT-DFWYDOINSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 202.24, ALogP -0.33, HBA 6, HBD 2, PSA 108.03, QED 0.65
Compound (SMILES): CN1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1.Cl
InChIKey: QWBWDIJYJNDZMC-VRTOBVRTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64555 nM (pChEMBL 4.190000057220459)
Descriptors: MW 430.51, ALogP 3.1, HBA 6, HBD 0, PSA 59.83, QED 0.6
Compound (SMILES): Cl.O=C(CN1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: CCFCQGRRTOXIHN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.27, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1OC
InChIKey: JWCVFXXWAHKVHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.39, ALogP 4.9, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: RVHVDNOBWGPJJT-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 445.29, ALogP 2.75, HBA 5, HBD 1, PSA 61.34, QED 0.67
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BRXBLSBUFVLEOM-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 462.62, ALogP 4.69, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1
InChIKey: DTKOYZIGGKKMHE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.96, ALogP 4.53, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1cccc(CCNCc2cc3ccc(C)cc3nc2O)c1
InChIKey: JEFYXWZCQQBXPH-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 306.41, ALogP 3.89, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): CSc1ncccc1C(=O)NC(C)C1CC2CCC1C2
InChIKey: RTAGDSVAETZMAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.43, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: NCEMGFAMKXNCHB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): c1ccc(-c2csc(N3CCSCC3)n2)cc1
InChIKey: QFNIFMSWYIXNHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.4, ALogP 3.36, HBA 4, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c1
InChIKey: VGCDPVJNRMPLRP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 451.55, ALogP 3.58, HBA 7, HBD 1, PSA 86.24, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C(C)N(C)C)n2Cc2ccccc2)no1
InChIKey: IOWSCODSLOWXSF-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 400.51, ALogP 2.98, HBA 8, HBD 1, PSA 89.08, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: UQXMSWRHUCRNHF-HWKANZROSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.26, ALogP 3.21, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): O=C(NCCc1cccs1)c1cccs1
InChIKey: BDCPXEJHDFNOPA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.35, ALogP 2.78, HBA 3, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: IREVJWZIILJMQG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.57, ALogP 4.01, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1
InChIKey: QUISVMJELRRHAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.55, ALogP 4.22, HBA 7, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: HUCFCNNWKPUVBP-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 449.94, ALogP 4.32, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: PTGZPVMBPMUOBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 3.57, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)N2CCCCC2)C1
InChIKey: BTIRBOQRSORVPK-UKTHLTGXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.54, ALogP 1.93, HBA 6, HBD 0, PSA 86.96, QED 0.74
Compound (SMILES): Oc1nc2cc(NC(S)=Nc3ccccc3Cl)ccc2[nH]1
InChIKey: ZFWDGFZLOZTDMO-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 318.79, ALogP 3.95, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1Cc1cccs1
InChIKey: LRIVCHHVJWYYHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.42, ALogP 3.78, HBA 7, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YXJYZMWGCAQMSP-KRXBUXKQSA-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 370.84, ALogP 3.43, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(-c3ccccc3)[nH]c3ccccc23)C1=O
InChIKey: FMAZQGAUXTVVGQ-HMMYKYKNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.46, ALogP 4.81, HBA 3, HBD 2, PSA 82.27, QED 0.37
Compound (SMILES): Cc1nc(NN)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: MPPARKDPKXZYBJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.35, ALogP 2.14, HBA 6, HBD 2, PSA 73.06, QED 0.61
Compound (SMILES): Cc1ccc(CC(=O)Nc2nnc(-c3ccc(F)cc3)o2)c(C)c1
InChIKey: PHYNKGXBGIFTJZ-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 325.34, ALogP 3.67, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)c1C
InChIKey: VHTCWLXZAXZTTO-KTKRTIGZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.47, ALogP 3.63, HBA 8, HBD 2, PSA 119.76, QED 0.42
Compound (SMILES): Nc1nc(SCC(=O)N2CCCC2)nc(O)c1NC(=O)c1ccco1
InChIKey: JZCQBYLYFIZFIP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.4, ALogP 1.32, HBA 8, HBD 3, PSA 134.58, QED 0.53
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccccn2)nc1N
InChIKey: FFEJFANQEWTRBW-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 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)n1C
InChIKey: HZWACNXGBKHFQT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 2.09, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1
InChIKey: QBIYLKSPXQONML-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): CN(CCO)c1cc(N2CCC3(CC2)OCCO3)c2nonc2c1[N+](=O)[O-]
InChIKey: OTWGZOUDVUOAQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.37, ALogP 0.9, HBA 10, HBD 1, PSA 127.23, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc(Cl)cc1
InChIKey: MXXIRNYHESNMPI-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 311.78, ALogP 4.83, HBA 5, HBD 1, PSA 68.56, QED 0.7
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: ODRBMIAMTBSJNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.42, ALogP 3.06, HBA 6, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O
InChIKey: WIVJIVIQFZZXKH-MOSHPQCFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.46, ALogP 2.5, HBA 5, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc(OC)c1OC
InChIKey: DQPIGCMFIDWNOK-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 493.59, ALogP 5.83, HBA 8, HBD 2, PSA 94.85, QED 0.3
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: GFCNEFJUJNWCDF-GFQWBHFJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.51, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C(C#N)C#N
InChIKey: UNTXAUIZMPXMMI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 3.43, HBA 3, HBD 0, PSA 67.89, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2O)cc1
InChIKey: NGDXXAMCXAVZJP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.47, ALogP 3.16, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1
InChIKey: SQDDPOSVHIWNSW-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.01, ALogP 3.7, HBA 5, HBD 2, PSA 93.73, QED 0.54
Compound (SMILES): NN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: CKJIJKBWEPBBIS-GQCTYLIASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 1.35, HBA 5, HBD 1, PSA 59.47, QED 0.34
Compound (SMILES): CCOc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: SJWJKJXUZNXTSN-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 310.31, ALogP 3.41, HBA 5, HBD 0, PSA 65.74, QED 0.42
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIKey: OZCKZSBDMAXLIS-OAQYLSRUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.44, ALogP 5.23, HBA 3, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)n1
InChIKey: CYBPDEKRJMSSCD-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 297.75, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(=O)N(c1ccccc1)c1nnc(-c2cnc(C)cn2)s1
InChIKey: ASPJMGRASOJFRV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.37, ALogP 2.99, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(COc1ccc(OC)cc1)n2CC
InChIKey: OBYLCHJXSDPSBD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.41, ALogP 3.82, HBA 6, HBD 0, PSA 62.58, QED 0.6
Compound (SMILES): Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12
InChIKey: IDCZJPWZYLBBCY-JMIUGGIZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.4, ALogP 3.33, HBA 5, HBD 0, PSA 55.09, QED 0.32
Compound (SMILES): CCCCc1c(O)cc(C)nc1O
InChIKey: YESBFODHRKRYPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.24, ALogP 2.14, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: CTRWJELSCYXVLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.33, ALogP 4.35, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)[nH]n1
InChIKey: PIYRAEYXBCCVLW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.26, ALogP 3.1, HBA 6, HBD 1, PSA 71.75, QED 0.75
Compound (SMILES): Cc1ccc(SCCNCc2ccco2)cc1.Cl
InChIKey: JKSTTWWFFGEDAE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.36, ALogP 3.47, HBA 3, HBD 1, PSA 25.17, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O
InChIKey: RKKBKFJEZACNKO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: PLZOILDJLIRGRA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.42, ALogP 4.72, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: VIOXEJGYJLWFDX-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 25171 nM (pChEMBL 4.598999977111816)
Descriptors: MW 242.28, ALogP 2.27, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl
InChIKey: SOINLPPCOULWLA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.81, ALogP 4.55, HBA 6, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O
InChIKey: CTEQCDVQLGSRLC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.4, ALogP 2.82, HBA 6, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIKey: UCWYGRNGEGKHKP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.54, ALogP 3.63, HBA 9, HBD 1, PSA 96.73, QED 0.44
Compound (SMILES): CCCc1ccc(-c2cc(NC(=O)CSc3nnc(N)s3)n(-c3ccccc3)n2)cc1
InChIKey: GCFPQEXHGOHJGR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.59, ALogP 4.66, HBA 8, HBD 2, PSA 98.72, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])cc1C
InChIKey: DKUXDICLAGEQET-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 339.4, ALogP 2.38, HBA 8, HBD 2, PSA 124.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)N2C(C)CCCC2C)cc1
InChIKey: OOYHHUNRQPNUKT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.53, ALogP 3.58, HBA 6, HBD 1, PSA 85.52, QED 0.77