lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)S(C)(=O)=O)cc1C
InChIKey: PXCDJKQKYFMLPW-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 469.63, ALogP 4.19, HBA 5, HBD 1, PSA 79.37, QED 0.38
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2)ccc1OC
InChIKey: VZUBPQBVEJJNDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.4, ALogP 4.98, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCc2c(Cl)cccc2Cl)n1
InChIKey: WYCRDHRMIQNYRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.31, ALogP 4.22, HBA 5, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC
InChIKey: DQZJUYCSCDLQCB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.6, ALogP 4.15, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(CC(=O)N2CCOCC2)c(=O)c2ccccc12
InChIKey: ATXSQMQXUZBZPT-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 287.32, ALogP 0.56, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCCCC1
InChIKey: UCRXMZKVNJFAAU-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 352.43, ALogP 3.01, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: NJLAWKXFFMAQLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.69, ALogP 1.65, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: WHVAEZWIXBMMGG-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 327.34, ALogP 0.51, HBA 6, HBD 2, PSA 101.78, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: GFQHYNGBJJHSEH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.53, ALogP 3.49, HBA 5, HBD 2, PSA 115.04, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: CWZUXJYUQYXXFI-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.99, ALogP 2.18, HBA 4, HBD 1, PSA 72.96, QED 0.78
Compound (SMILES): CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIKey: FBOCQEUIXUUCPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.79, ALogP 0.31, HBA 9, HBD 1, PSA 121, QED 0.6
Compound (SMILES): COc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: LARZJWOLUMSEIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.48, ALogP 2.75, HBA 6, HBD 0, PSA 82.14, QED 0.7
Compound (SMILES): COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1
InChIKey: DSIBBSBHANWVIS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.53, ALogP 2.88, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(C(=O)NN)n2)cc1
InChIKey: VCNKWJYUMPASMU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 1.64, HBA 5, HBD 2, PSA 94.04, QED 0.49
Compound (SMILES): O=C(CN1CCC(n2nnc3ccccc32)CC1)Nc1ccc2c(c1)CCC2
InChIKey: KVFOHBOCHUQONA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.48, ALogP 3.2, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIKey: SMOSILUUVFRNDJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.83, ALogP 4.14, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc(F)cc4)c(=N)n(CC4CCCO4)c3nc12
InChIKey: YFDZZKHYUKSLGT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.5, ALogP 2.69, HBA 7, HBD 2, PSA 101.48, QED 0.45
Compound (SMILES): Cc1ccc2c(SCC(=O)NCc3ccco3)nc(-c3ccc(F)cc3)nc2c1
InChIKey: XEEKHXFBKNYKAL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 50090 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.47, ALogP 4.75, HBA 5, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1
InChIKey: WQIBHGSXBWUYAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.6, ALogP 2.75, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CN(C(=O)CSc1ccccc1C(=O)O)C1CCCCC1
InChIKey: MQGOIGPVPBTXBZ-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.42, ALogP 3.27, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(CC(SCCO)c1ccc(F)cc1)c1ccco1
InChIKey: RPRSHSPHMNNJAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: SEZFJMCZHKZYGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.39, ALogP 4.44, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
InChIKey: ATKMQBJCKQPPEA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.37, ALogP 0.66, HBA 6, HBD 2, PSA 106.08, QED 0.68
Compound (SMILES): CCCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: MMCGRTGPJAFNLN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15865.74 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.23, ALogP 3.36, HBA 3, HBD 2, PSA 59.1, QED 0.65
Compound (SMILES): N#Cc1c(NC2CCCCC2)nc(-c2ccco2)c2c1CCCC2
InChIKey: ZCYCPDHZZIWTFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.42, ALogP 4.84, HBA 4, HBD 1, PSA 61.85, QED 0.88
Compound (SMILES): CC(C)Cc1nc(N2CCNCC2)c(C#N)c2c1CCC2
InChIKey: ZKJFMFJFPJNZKJ-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.41, ALogP 2.05, HBA 4, HBD 1, PSA 51.95, QED 0.92
Compound (SMILES): COC(=O)CSc1[nH]c2ccc(F)cc2c1[N+](=O)[O-]
InChIKey: HLNVLIYWSQDJAD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.27, ALogP 2.48, HBA 5, HBD 1, PSA 85.23, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C2=CNc3ccccc3N=C2C1.Cl
InChIKey: UHNYJPIJXPUVRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.31, ALogP 3.46, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): COC(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1
InChIKey: XDUJOGYGXAOYKO-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 397.43, ALogP 2.96, HBA 6, HBD 0, PSA 92.99, QED 0.45
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: DMSSNRGXVYTUGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.35, ALogP 2.84, HBA 5, HBD 0, PSA 60.54, QED 0.65
Compound (SMILES): CCc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1
InChIKey: VONCDYSJINNJPU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.33, ALogP 2.34, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1
InChIKey: QXJUUUWCSUGPIC-VQHVLOKHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.28, ALogP 4.34, HBA 5, HBD 0, PSA 86.49, QED 0.3
Compound (SMILES): CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccc(Br)cc1
InChIKey: KLTLOWHDEDDDAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.29, ALogP 1.51, HBA 6, HBD 2, PSA 96.86, QED 0.34
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: NDIPFGQEQGJMQI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.53, ALogP 1.61, HBA 5, HBD 1, PSA 103.86, QED 0.55
Compound (SMILES): COC(=O)C1=C(CSc2nc3ccccc3o2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: MLVBUOJDBOZHRQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 4.02, HBA 6, HBD 2, PSA 93.46, QED 0.48
Compound (SMILES): Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(F)cc1)N2
InChIKey: BKLJCXJMGOMPAX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.34, ALogP 3.28, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)C2(C)CC(=O)N=C3C=CC=CN32)cc1
InChIKey: WPQYKGRYPWHHKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.58, ALogP 3.17, HBA 5, HBD 1, PSA 82.08, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)C2C(C1=O)C1C=CC2C12CC2
InChIKey: WCGRVNLSRBIWOI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 407.25, ALogP 2.6, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1
InChIKey: FFGLSEBTGFOFKW-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.43, ALogP 2.69, HBA 9, HBD 2, PSA 123.65, QED 0.42
Compound (SMILES): Cc1nnc(N(Cc2ccco2)C(=O)c2ccno2)s1
InChIKey: CWAMGVBQQCRXLQ-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 290.3, ALogP 2.27, HBA 7, HBD 0, PSA 85.26, QED 0.73
Compound (SMILES): Oc1ccc(N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: ZETOXYKIQMGXGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.51, ALogP 2.8, HBA 8, HBD 1, PSA 83.2, QED 0.7
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)cc1Cl
InChIKey: JKGYHOKZDJLIKK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.78, ALogP 3.13, HBA 7, HBD 2, PSA 97.87, QED 0.54
Compound (SMILES): Cc1nc(O)nc(O)c1/C=C/C(=O)OCC(C)C
InChIKey: WFFKGASQVMUOEN-SNAWJCMRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.27, ALogP 1.41, HBA 6, HBD 2, PSA 92.54, QED 0.62
Compound (SMILES): O=C(c1cn(CC(=O)N2CCCC2)c2ccccc12)C1CCCCC1
InChIKey: JKEAXWJIVRRFEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.45, ALogP 4.03, HBA 3, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
InChIKey: LNVUEJZDDYOLGD-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 399.54, ALogP 2.78, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(O)c(CN(C)C)c12
InChIKey: GATPAACXDAABQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.32, ALogP 2.69, HBA 5, HBD 1, PSA 62.91, QED 0.87
Compound (SMILES): CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC
InChIKey: YVDUMXXZEQDFLM-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 309.37, ALogP 3.28, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCN(CC)N=Nc1ccc(C(=O)[O-])cc1.[K+]
InChIKey: ZANPIPNTTQWCQY-UHFFFAOYSA-M
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 221.26, ALogP 2.73, HBA 3, HBD 1, PSA 65.26, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIKey: BHRFJPASPWSNNT-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 312.42, ALogP 2.27, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: CZLXOCCNTHUAFY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 271.16, ALogP 3.37, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)ncn1
InChIKey: VORJZSTVGWKIKN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11406.58 nM (pChEMBL 4.940000057220459)
Descriptors: MW 534.04, ALogP 4.28, HBA 8, HBD 3, PSA 122.31, QED 0.31
Compound (SMILES): O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Nc1ccccc1C(=O)O
InChIKey: QTIXFMZQTHHLFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.47, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): CCCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: JTAWVMPSDYVHGU-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 354.41, ALogP 3.39, HBA 5, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: KQALXPKJTMGTQS-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 375.88, ALogP 4.21, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1C
InChIKey: LBQIKKFEBKJIES-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.38, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: KUJLDGNUMPVVFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.84, ALogP 2.49, HBA 4, HBD 1, PSA 83.55, QED 0.89
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIKey: YNBBZRPLNBKKKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.53, ALogP 3.51, HBA 7, HBD 1, PSA 106.15, QED 0.35
Compound (SMILES): CSc1sc(C(=O)O)c(C)c1C(C)=O
InChIKey: KEWQKVSPZZSZNE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 230.31, ALogP 2.68, HBA 4, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): COc1ccc(N=Nc2n(C)c3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccccc1
InChIKey: IRNHAPNVCFFWSB-UHFFFAOYSA-M
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 281.34, ALogP 3.43, HBA 4, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCC1
InChIKey: GKGBEQORLACQRC-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 362.45, ALogP 5.37, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1
InChIKey: HPZKKTINIGQDIZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.19, ALogP 3.23, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32
InChIKey: KAVKFLFQNFYHGR-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 385.42, ALogP 3.31, HBA 5, HBD 2, PSA 99.58, QED 0.72
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: ZRAVLJMZUVZVER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 3.02, HBA 7, HBD 1, PSA 74.61, QED 0.62
Compound (SMILES): CC(NC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1
InChIKey: NDYPFWPCXATQQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 3.26, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.Cl
InChIKey: NEGABYRVGUTDNU-KTXDHVBVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 966.21, ALogP 1.01, HBA 21, HBD 5, PSA 302.27, QED 0.05
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1
InChIKey: DHGLAYBCLKFLFD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 425.51, ALogP 5.79, HBA 4, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): Cc1cccc2cc3c(NC(=O)C(C)C)nn(C)c3nc12
InChIKey: IWADABIBEBWKFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.35, ALogP 3.02, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccc(OC)c(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: VHXBLWHYBOKQGH-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 441.55, ALogP 3.4, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): c1ccc(-c2noc(CC3CCCCC3)n2)cc1
InChIKey: WFSSMVAEBISWLS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 242.32, ALogP 3.86, HBA 3, HBD 0, PSA 38.92, QED 0.82
Compound (SMILES): Cc1nn(C)c(C)c1/C=C/C(=O)O
InChIKey: CPODDZWDVLFYKN-SNAWJCMRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.21, ALogP 1.13, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CCCn1c(C)cc(C)c(C#N)c1=O
InChIKey: HNASVZNXLZNCLM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 190.25, ALogP 1.75, HBA 3, HBD 0, PSA 45.79, QED 0.71
Compound (SMILES): Cc1c(-c2cc[n+]([O-])cc2)oc2ccc(Br)cc2c1=O
InChIKey: BVFFIXUJLDPCNT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 332.15, ALogP 3.16, HBA 3, HBD 0, PSA 57.15, QED 0.51
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: QLFCNXVHZQSQRH-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 324.79, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIKey: ISWKFARQHOIYJT-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.36, ALogP 2.93, HBA 6, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CN=C(S)Nc1ccc(C2(c3ccc(NC(S)=NC)cc3)CCCCC2)cc1
InChIKey: GXDYIGGSLLQOSL-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 412.63, ALogP 5.59, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1cccc(OC)c1OC)C(C#N)=C(N)O2
InChIKey: AYPRCJKACZDAGJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 384.39, ALogP 1.75, HBA 8, HBD 2, PSA 132.48, QED 0.72
Compound (SMILES): COc1cc(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc(OC)c1OC
InChIKey: QBGAEFNOXXWWNF-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 405.45, ALogP 4.19, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): O=C(NCc1ccccn1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: SEOXUDFCGSQBRT-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 356.39, ALogP 2.71, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1C(F)(F)F
InChIKey: UBMZTKJUXORQQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.39, ALogP 5.13, HBA 5, HBD 1, PSA 68.02, QED 0.38
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2C1CCCCCC1
InChIKey: RRDSXPQGOFYKPD-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 258.32, ALogP 3.63, HBA 3, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): O=C(COC(=O)c1ccc2ccccc2c1)NCCCc1ccccc1
InChIKey: MZBBTQXMOMSGAK-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 347.41, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): Cc1sc2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C
InChIKey: ZVTCOAUSMUTFMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.45, ALogP 1.05, HBA 8, HBD 0, PSA 101.54, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: CUKBTMZGDDCAOA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.49, ALogP 4.61, HBA 8, HBD 1, PSA 116.36, QED 0.24
Compound (SMILES): Fc1ccccc1/C=C1\CCCC2=C1Nc1nnnn1C2c1ccccc1F
InChIKey: IHMFAIONCZKJOR-WYMLVPIESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.4, ALogP 4.49, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3c(c2)OCCO3)C1
InChIKey: UDFVTSZRQLUUOC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 385.44, ALogP 3.7, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc2n(c1=O)CCS2
InChIKey: FAWZUOWHYPGPHY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.31, ALogP 2.5, HBA 6, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1
InChIKey: HKAXMCBMQSNHLN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.98, ALogP 5.53, HBA 6, HBD 2, PSA 89.16, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(NCc2cccnc2)o1
InChIKey: UBABCLZAIVIBOB-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 484.38, ALogP 5.25, HBA 6, HBD 1, PSA 85.09, QED 0.4
Compound (SMILES): Cc1sc2ncnc(S)c2c1-c1ccccc1
InChIKey: XVFUNHMIQYBYJF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.37, ALogP 3.96, HBA 4, HBD 1, PSA 25.78, QED 0.53
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(Cc2nccn2C)C(C)C)c(OC)c1
InChIKey: UKWJBVQCQBUAKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.55, ALogP 1.57, HBA 7, HBD 1, PSA 88.93, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2ccc[n+](-c3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)c2)cc1
InChIKey: IGIVLGKQXTZJCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 511.56, ALogP 4.56, HBA 6, HBD 1, PSA 116.23, QED 0.32
Compound (SMILES): COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5[N+](=O)[O-])CC4)c23)cc1
InChIKey: FDVPOLZECAJYCU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.52, ALogP 4.6, HBA 8, HBD 0, PSA 84.63, QED 0.33