lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC#N
InChIKey: YTHKGZGMBJIWQE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.36, ALogP 2.66, HBA 6, HBD 1, PSA 66.53, QED 0.83
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1
InChIKey: MEBBNLDOCFYHCB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.52, ALogP 1.96, HBA 9, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccccn1
InChIKey: VKMXXPIOECZNAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.29, ALogP 3.12, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)cc1OC
InChIKey: OWDTVJAEGWUMII-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 2.18, HBA 6, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2cccnc2)cc1
InChIKey: RXTKTDKJDFNEIE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.44, ALogP 3.1, HBA 6, HBD 1, PSA 88.96, QED 0.66
Compound (SMILES): CSc1ccc(CN(C)Cc2nc(O)c3ccccc3n2)cc1
InChIKey: LPSHEKQUEMNYPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.44, ALogP 3.69, HBA 5, HBD 1, PSA 49.25, QED 0.73
Compound (SMILES): O=C(CSc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccccc1)N1CCCCC1
InChIKey: AITDWBCAVYKSFG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 426.5, ALogP 2.16, HBA 9, HBD 2, PSA 117.26, QED 0.58
Compound (SMILES): COCCn1nnnc1C(c1cccs1)N1CCCC(C)C1.Cl
InChIKey: HMUYOSYIJQOPBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.45, ALogP 2.2, HBA 7, HBD 0, PSA 56.07, QED 0.82
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIKey: SMKHWBBDIZIBLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.26, ALogP 2.24, HBA 3, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIKey: BJHXSUFEIRNGIZ-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 323.83, ALogP 4.45, HBA 6, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC1CCCC1
InChIKey: MKHBCAKXCLGPOJ-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 357.28, ALogP 4.36, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O
InChIKey: HXYVOSPXRYWXQO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.27, ALogP -0.46, HBA 7, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: XXIWFCOIDPHWQN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: RLRGTTLJIJLKIF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.29, ALogP 4.11, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WKQKQEYXBGYQAH-SXYIGIQMSA-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 481.01, ALogP 3.12, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): O=C(O)CC(C(=O)NCc1ccccc1)C1CCCO1
InChIKey: HDAKFCCLKXJUIJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 277.32, ALogP 1.57, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: NXYYSVOFNWOMLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 1.73, HBA 6, HBD 1, PSA 116.05, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)c([N+](=O)[O-])n1
InChIKey: GFQYKFQVFAOZOW-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 440.84, ALogP 4.3, HBA 7, HBD 0, PSA 111.07, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1
InChIKey: CGJWHZBWZGJDFJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.46, ALogP 2.05, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1
InChIKey: ISBBGXQLAQKCMK-FQEVSTJZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.51, ALogP 3.11, HBA 5, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1
InChIKey: PCRQPURVNKEONC-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 501.63, ALogP 3.73, HBA 6, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-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 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: VTBGWJANGBSBCV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.38, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)no1
InChIKey: YMMCWBBETZGDKT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 4.02, HBA 5, HBD 1, PSA 84.25, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: KFQIHCKPGKIPBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.55, ALogP 4.93, HBA 5, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(F)c2)cn1
InChIKey: AQWIPMQPIPJGHQ-FNORWQNLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.28, ALogP 2.88, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1
InChIKey: NEPPJVOGOIQHOV-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 382.53, ALogP 4.67, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C
InChIKey: YFBOYWRUWBNIKQ-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 343.45, ALogP 3.01, HBA 6, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)O1
InChIKey: VMZQTAYAGNYZQQ-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 336.35, ALogP 3.1, HBA 6, HBD 1, PSA 98.48, QED 0.86
Compound (SMILES): O=C1CN(C(=O)c2ccccc2[N+](=O)[O-])C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: WVQSUZHTTPJWBH-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 466.29, ALogP 4.54, HBA 4, HBD 1, PSA 92.55, QED 0.45
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)cc1OC
InChIKey: MAADPLQJPPFBGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 1.71, HBA 6, HBD 1, PSA 83.47, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCO)C2=O)cc1
InChIKey: ACNFJDOKHMICLE-WQLSENKSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.44, ALogP 1, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1
InChIKey: ZUPPXPKPJMJHRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 4.63, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1cccc(-c2ccc(C=O)o2)c1
InChIKey: AVRHUFUUKKLAMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.27, ALogP 3.32, HBA 4, HBD 0, PSA 56.51, QED 0.62
Compound (SMILES): CCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1
InChIKey: SOLFDLCGOPQKFA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.41, ALogP 5.52, HBA 5, HBD 0, PSA 86.51, QED 0.3
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1
InChIKey: BIPPZFXUBVLTLW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.4, ALogP 4.35, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccs1
InChIKey: XGFUAHZSESDYKW-SSZFMOIBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.45, ALogP 3.44, HBA 5, HBD 1, PSA 92.55, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc[nH]n2)sc(C(C)=O)c1C
InChIKey: ISQJUZOILHJWDD-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 368.44, ALogP 2.28, HBA 8, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): CCCn1nnnc1NCc1ccccc1C
InChIKey: FHUBMNIOCZIWMP-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 231.3, ALogP 2, HBA 5, HBD 1, PSA 55.63, QED 0.85
Compound (SMILES): Cc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12
InChIKey: RIWDNPWRWRQCDB-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 448.52, ALogP 4.64, HBA 6, HBD 0, PSA 67.57, QED 0.43
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C
InChIKey: QSNASKZXAYHZGL-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 303.38, ALogP 3.39, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCC(C)NC(=O)CSc1c2c(nc3ccccc13)CCCC2
InChIKey: AIDBRCVGTTYMAG-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 328.48, ALogP 4.12, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(NCCO)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIKey: SSHGRBJDBXBQHF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.77, ALogP 2.79, HBA 4, HBD 2, PSA 75.36, QED 0.75
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: YLWSYUIFDBSVLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.33, ALogP 2.22, HBA 6, HBD 0, PSA 106.82, QED 0.21
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1
InChIKey: SRNCTSPFTWSLHV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.32, ALogP 2.51, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(C)C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O
InChIKey: FKLHANAHRWAYTA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.41, ALogP 1.14, HBA 7, HBD 2, PSA 139.08, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1-c1ccccc1
InChIKey: JHWIGFNRLAPJKR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.53, ALogP 6.12, HBA 6, HBD 1, PSA 81.43, QED 0.36
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(N3CC(C)CC(C)C3)o2)c1
InChIKey: LKFDEPSBDNIXSM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.41, ALogP 3.92, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: YOZXNYCRIMHVKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.43, ALogP 5.16, HBA 5, HBD 1, PSA 65.6, QED 0.5
Compound (SMILES): Cl.Oc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1
InChIKey: URSKKBYNXQNSMI-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 375.48, ALogP 3.64, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CCCCCN(C(=O)NC(=O)Nc1cccc(C)c1C)S(C)(=O)=O
InChIKey: GMPTXPWVWJRLOW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 355.46, ALogP 3, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1
InChIKey: GPCUOZDFNDEVMN-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 516.55, ALogP 2.5, HBA 8, HBD 2, PSA 120.78, QED 0.33
Compound (SMILES): COc1ccccc1NC1=Nc2cccc3cccc1c23
InChIKey: JBSAXCNLIBLGIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1
InChIKey: MHLYMBDYMGZNIT-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 = 11417.68 nM (pChEMBL 4.940000057220459)
Descriptors: MW 351.42, ALogP 3.61, HBA 5, HBD 1, PSA 85.61, QED 0.83
Compound (SMILES): Cl.Clc1cccc(OCCn2ccnc2)c1
InChIKey: NGTNIMZHZBZCDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.68, ALogP 2.62, HBA 3, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIKey: AOHMMEBLWDBNPV-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 416.54, ALogP 3.91, HBA 5, HBD 1, PSA 87.42, QED 0.49
Compound (SMILES): Cl.OC12C[C@@H]3C[C@H](C1)C(N1CCOCC1)[C@@H](C3)C2
InChIKey: LXIWRZWQULRVKZ-ROIHIIIISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.34, ALogP 1.26, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)NCC3CCCO3)c(=O)oc12
InChIKey: BESRHRXWSVRYOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.21, ALogP 2.47, HBA 5, HBD 1, PSA 77.77, QED 0.82
Compound (SMILES): Cn1c(/C(C#N)=C/Nc2ccccn2)nc2ccccc21
InChIKey: UGVDXDRUTZMVSM-VAWYXSNFSA-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 275.31, ALogP 2.94, HBA 5, HBD 1, PSA 66.53, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C)s2)cc1
InChIKey: IKAJSLFVCPMOCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 233.3, ALogP 2.41, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: DSYOZTAAWKMFSY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.48, ALogP 2.16, HBA 8, HBD 1, PSA 94.92, QED 0.64
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(C(=O)c2ccccc2)o1
InChIKey: IUIBKDKWQPVVPJ-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 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.57
Compound (SMILES): COc1ccc(C2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: ODZMWPDIMSVFLS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.84, ALogP 4.73, HBA 3, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: LFWJJRVFXKMKSD-YBEGLDIGSA-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 407.38, ALogP 2.55, HBA 8, HBD 0, PSA 110.09, QED 0.35
Compound (SMILES): CC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PRUOQZRMPIEBLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.77, ALogP 3.69, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIKey: VXCVAVSWQGYCGY-DEDYPNTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.49, ALogP 4, HBA 5, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1
InChIKey: NPXANSQLLXOBDH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 416.44, ALogP 1.97, HBA 8, HBD 0, PSA 95.14, QED 0.5
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1
InChIKey: GNICIHSQNGDNCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 3.96, HBA 5, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: ZDIAFYPVYGYJNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.9, ALogP 3.06, HBA 6, HBD 1, PSA 118.85, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1
InChIKey: PCAAPIJWXOJZEZ-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 400.5, ALogP 4.38, HBA 4, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCCc1cc(-c2[nH]nc(C(=O)OCC)c2-c2cscn2)c(O)cc1O
InChIKey: OKVIAYAICWTXBQ-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 373.43, ALogP 3.74, HBA 7, HBD 3, PSA 108.33, QED 0.57
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1
InChIKey: PGOFMMVZYQURJA-ZVHZXABRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.54, ALogP 4.9, HBA 6, HBD 1, PSA 71.77, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIKey: NXDQSKXGRIETPF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.52, ALogP 2.71, HBA 7, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: PSJROXZNGMTATO-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 404.51, ALogP 4.45, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): COc1ccc(CCN(Cc2ccccn2)C(S)=Nc2ccccc2F)cc1OC
InChIKey: QQZLEEAQZIEHIC-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 425.53, ALogP 4.9, HBA 4, HBD 1, PSA 46.95, QED 0.32
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCCCC1
InChIKey: YKEHTFDNQARPBL-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 358.46, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccncc3)nn12)c1cccs1
InChIKey: FMVRLWAZFSPYLR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 3.22, HBA 8, HBD 0, PSA 73.04, QED 0.41
Compound (SMILES): Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)NCC1CCCO1
InChIKey: UGSBMYIHSMCNKB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.45, ALogP 1.69, HBA 9, HBD 1, PSA 121.41, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1Cl
InChIKey: BJNLPOZOVXWYFS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.92, ALogP 2.46, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)cc1
InChIKey: JGDZBCYFPJWGBO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 419.48, ALogP 3.81, HBA 5, HBD 1, PSA 75.02, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: INPDBCCFUWLATH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.68, ALogP 4.17, HBA 3, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)ccc1O
InChIKey: BENCJXKELSLPQJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.34, ALogP 2.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIKey: FGBWKSPCWOUKID-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.31, ALogP 5.63, HBA 4, HBD 1, PSA 72.2, QED 0.32
Compound (SMILES): CCOC(=O)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1
InChIKey: PDENIBCNFNVHFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.52, ALogP 3.89, HBA 8, HBD 0, PSA 102.6, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIKey: UXJGHPCNZPWWCN-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 405.91, ALogP 3.31, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1
InChIKey: PQKKAHBPYRVGDV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1[N+](=O)[O-]
InChIKey: RTGJSGMNCHEOOU-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 326.34, ALogP 3.37, HBA 6, HBD 1, PSA 98.02, QED 0.59