lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(OC(=O)N2CCCCC2)c1
InChIKey: LBTGQWGECPSVSB-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 262.31, ALogP 2.63, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(OC)cc2)CCN(C)C4)cc1
InChIKey: BEEOSKTYUZKRCH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 522.65, ALogP 4.18, HBA 9, HBD 1, PSA 85.69, QED 0.29
Compound (SMILES): Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccnc1
InChIKey: ZERSZOAGUTZGFS-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 286.34, ALogP 3.57, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): COc1cc(C(=O)NCc2cc3cc(Cl)ccc3n2C)cc(OC)c1OC
InChIKey: RWCISMDEBAUDEW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.85, ALogP 3.79, HBA 5, HBD 1, PSA 61.72, QED 0.7
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O
InChIKey: LTSLFCRPATVOBF-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 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): C=CCn1c(=S)[nH]c2sccc2c1=O
InChIKey: CBGGZFBMKNURDF-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 224.31, ALogP 2.31, HBA 4, HBD 1, PSA 37.79, QED 0.63
Compound (SMILES): O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1
InChIKey: RHCANUFDCKJCRQ-ZROIWOOFSA-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 355.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): Brc1ccc(OCCCCN2CCCCC2)cc1
InChIKey: VKQPDDYIAYQLKV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.25, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cl.O=C1C2CCCC1C(N1CCCCC1)CC2
InChIKey: FJCQOKWOQLFTJE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.34, ALogP 2.62, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCN(c2ncccn2)CC1
InChIKey: DAYHLZDEIKZSTG-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 479.54, ALogP 2.54, HBA 8, HBD 0, PSA 89.15, QED 0.38
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: DTSWECZIQSCKFV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.54, ALogP 2.86, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCCCCC1
InChIKey: VUBJLUZSJQDJIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.4, ALogP 3.89, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): N#Cc1cc(NC(=O)c2ccc(F)cc2)c(O)n2c1nc1ccccc12
InChIKey: NFNYXVPXGIRBJK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.32, ALogP 3.46, HBA 5, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(C(=O)OC)c1C
InChIKey: ZIGOKIBQBDODBD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.45, ALogP 1.12, HBA 8, HBD 1, PSA 127.28, QED 0.72
Compound (SMILES): CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: ICQBAQJFAJYLTN-JYRVWZFOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.6, ALogP 1.98, HBA 7, HBD 0, PSA 74.76, QED 0.54
Compound (SMILES): C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1
InChIKey: AFUZNDSQEKAGPV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.45, ALogP 2.96, HBA 7, HBD 1, PSA 90.02, QED 0.35
Compound (SMILES): Cc1nc(Nc2nc(=O)c3ccccc3n2C)nc2c(C)cccc12
InChIKey: USNIIRCXMVYVRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.24, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1
InChIKey: NNGYRMMDKVLAOO-VAWYXSNFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.37, ALogP 3.88, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1
InChIKey: JGLZAGGMZRVTFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.44, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: GQLALWXRNCEAEI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.37, ALogP 2.17, HBA 4, HBD 3, PSA 83.12, QED 0.76
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1
InChIKey: IMUBUWNBRXCYII-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.35, ALogP 3.87, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1
InChIKey: ZBFXLZDNIHCWIK-NYYWCZLTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.37, ALogP 3.89, HBA 3, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCc2ccccc21
InChIKey: SJUUMHUCSXKYHI-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 362.48, ALogP 3.76, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): CC1CN(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)CC(C)O1
InChIKey: SEESJDSBECMTHU-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 345.35, ALogP 1.59, HBA 6, HBD 0, PSA 86.05, QED 0.79
Compound (SMILES): Oc1ncc(I)cc1I
InChIKey: JYLBTESOPCUQIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.89, ALogP 2, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccc(F)cc1
InChIKey: XLLFVULPPOKHKG-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.25, ALogP 2.75, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)c2snc(C(N)=O)c2N)c1
InChIKey: YGIOTOKPKZERQG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.49, ALogP 2, HBA 7, HBD 3, PSA 144.55, QED 0.53
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2F)c2nc(-c3ccco3)c(C#N)c(=O)n12
InChIKey: JQJPZAGHIRJXIU-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 393.33, ALogP 2.33, HBA 9, HBD 0, PSA 115.42, QED 0.49
Compound (SMILES): CCCc1nc(NCCO)c(C#N)c2c1CCCC2
InChIKey: MKWHCUPMZPAHAT-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 259.35, ALogP 2.19, HBA 4, HBD 2, PSA 68.94, QED 0.85
Compound (SMILES): Nc1nnc(SCc2ccccc2)n1-c1ccccc1
InChIKey: ASCCHTVKWBRTJG-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 282.37, ALogP 3.14, HBA 5, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc2ncccc12
InChIKey: QZLVJGSLUVXXIX-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 296.76, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Fc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: FIAYSJZBDFGGLN-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 297.36, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.42
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: BPSFLMUOKFQEJI-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 318.44, ALogP 2.55, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1
InChIKey: ZTRKDZCGXASXFH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 436.36, ALogP 4.36, HBA 4, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: OIDIJSQQJYCMLX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.41, ALogP 1.16, HBA 6, HBD 2, PSA 97.63, QED 0.79
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1nccs1
InChIKey: CPSIUCLPMIAVQN-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 308.43, ALogP 3.06, HBA 6, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): O=C(Cn1cnnn1)Nc1ccccc1Cc1ccccc1
InChIKey: SEFZKFJTXRHBQO-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 293.33, ALogP 1.9, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)CC1
InChIKey: IBAJVZQIEQKVFA-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 377.54, ALogP 4.14, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): NC(=O)C[n+]1c2n(c3ccccc31)CC(O)CS2.[Br-]
InChIKey: QFBMEZKKMZRJBY-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 264.33, ALogP -0.12, HBA 4, HBD 2, PSA 72.13, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)s2)n1
InChIKey: UVHLQWXLRDUTOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.82, ALogP 3.22, HBA 6, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CN(C)c1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: YJWNTEAFMMLGFW-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 461.54, ALogP 1.36, HBA 7, HBD 1, PSA 105.25, QED 0.47
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccco1
InChIKey: LLKRZSAVNLRQNC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 3.43, HBA 6, HBD 1, PSA 86.24, QED 0.4
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1
InChIKey: GXKIHCANXYMZKT-WBMJQRKESA-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 336.34, ALogP 2, HBA 6, HBD 2, PSA 94.45, QED 0.74
Compound (SMILES): O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2
InChIKey: CWSUGFSITARRHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.87, ALogP 3.48, HBA 6, HBD 2, PSA 97.36, QED 0.79
Compound (SMILES): COC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1.[Cl-]
InChIKey: CTTBCEDYBCLCPV-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 337.3, ALogP 2, HBA 4, HBD 1, PSA 68.51, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1P(=O)(c1ccccc1)N(C)C
InChIKey: UWUWIGCMENGUDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.38, ALogP 3.28, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NCc1ccccc1F
InChIKey: KFWSTQQMRALWSX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.33, ALogP 2.64, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): Cc1n[nH]c(C)c1Sc1ccccc1N
InChIKey: OXZGNCVDJZPDAX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 219.31, ALogP 2.76, HBA 3, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIKey: KBJMFSLPVUIJCF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.54, ALogP 0.51, HBA 6, HBD 1, PSA 109.85, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1
InChIKey: OKVWPKYABMPYLR-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 455.89, ALogP 5.65, HBA 5, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CN1CCN(c2nccc3c2ncn3C)CC1.Cl
InChIKey: VZGWOTCRZGLLPJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 231.3, ALogP 0.72, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O
InChIKey: DIXZIYPBWQQWHW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.37, ALogP 1.71, HBA 5, HBD 1, PSA 77.4, QED 0.63
Compound (SMILES): COc1ccc(C2CN=NC2C(=O)c2ccccc2)cc1
InChIKey: UMLPMFSGVFWLJO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.33, ALogP 3.5, HBA 4, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(C#CCCO)cc2)CC1)NC1CC1
InChIKey: GQDLIEYPOSDKIN-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 354.49, ALogP 2.69, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): COc1cc2ncnc(NCCCN3CCOCC3)c2cc1OC
InChIKey: NNWCEHDQANSRQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.4, ALogP 1.78, HBA 7, HBD 1, PSA 68.74, QED 0.78
Compound (SMILES): Cc1ccccc1CNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: GLSAHLIHFPLYJF-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 432.48, ALogP 3.86, HBA 5, HBD 3, PSA 127.36, QED 0.35
Compound (SMILES): O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: DHMLZQFVEWWSAR-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 493.61, ALogP 3.06, HBA 7, HBD 1, PSA 95.5, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIKey: XKEMWOCMSVNKCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.3, ALogP 1.79, HBA 5, HBD 2, PSA 109.5, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1
InChIKey: WEJJYVVZXDPFAR-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 312.41, ALogP 2.92, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): Cc1ccc(C2=NN(CCC(=O)NCCC(C)C)C(=O)CC2)cc1
InChIKey: ASMLHFORQFUCJZ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.44, ALogP 2.87, HBA 3, HBD 1, PSA 61.77, QED 0.84
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIKey: JONIGIUHSVBZCH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.29, ALogP -0.4, HBA 8, HBD 2, PSA 127.58, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1
InChIKey: KDAVNIDACXQREK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.61, ALogP 3.5, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)Nc2nn3cnnc3s2)cc1
InChIKey: VROWUEJDWYJELA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.36, ALogP 1.8, HBA 8, HBD 1, PSA 98.48, QED 0.69
Compound (SMILES): CCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4
InChIKey: ZNPGQNQHENFQQX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.44, ALogP 2.63, HBA 7, HBD 0, PSA 52.19, QED 0.7
Compound (SMILES): c1ccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)nc1
InChIKey: FWSZKWIFPQBSHK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.45, ALogP 3.15, HBA 6, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Br)o1
InChIKey: BXYGWKARWLDVDP-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 418.28, ALogP 4.08, HBA 7, HBD 1, PSA 85.32, QED 0.54
Compound (SMILES): CCCS(=O)(=O)n1nc(-c2ccccc2)cc1N
InChIKey: RNYSFYOMDYXEDW-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 265.34, ALogP 1.72, HBA 5, HBD 1, PSA 77.98, QED 0.91
Compound (SMILES): COC(=O)c1c(-c2ccccc2Cl)noc1-c1cnc(N)nc1C(F)(F)F
InChIKey: YENSFEPBAHLUEL-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 398.73, ALogP 3.84, HBA 7, HBD 1, PSA 104.13, QED 0.67
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O
InChIKey: PBVFOYPEHFZQLC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 459.58, ALogP 2.13, HBA 9, HBD 2, PSA 131.38, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc(O)c(OC)c2)C2=C(O)CCCC2=N1
InChIKey: XHGRSUJZNAODJS-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 489.6, ALogP 5.6, HBA 7, HBD 3, PSA 114.94, QED 0.47
Compound (SMILES): COc1ccc(Nc2cc(Cl)nc(N)n2)cc1OC
InChIKey: LKMJQPVYCUMUSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.72, ALogP 2.47, HBA 6, HBD 2, PSA 82.29, QED 0.84
Compound (SMILES): Cc1ccc(F)c([C@H]2C3C=CCC(c4ccccc4)C3C(=O)N2Cc2ccccc2)c1
InChIKey: JKQUHEGFTUFCCP-RHMNNOFSSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 411.52, ALogP 6.19, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): CCCCCCCC[S+]([O-])CCC(=O)O
InChIKey: XVNOLOWZGLUMGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.36, ALogP 2.57, HBA 2, HBD 1, PSA 60.36, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: IKHBJFVDRNLZRR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 1.4, HBA 5, HBD 2, PSA 119.22, QED 0.66
Compound (SMILES): COC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1
InChIKey: DOQCIFSLLVBZGA-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 405.51, ALogP 2.88, HBA 10, HBD 0, PSA 95.93, QED 0.32
Compound (SMILES): COS(=O)(=O)[O-].Cn1c(Cc2ccccc2)[n+](C)c2ccccc21
InChIKey: UMYPZPGQQKARLE-UHFFFAOYSA-M
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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 237.33, ALogP 2.59, HBA 1, HBD 0, PSA 8.81, QED 0.61
Compound (SMILES): CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1
InChIKey: LEQUEJFLXTZREZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.44, ALogP 4.57, HBA 4, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): COCc1nnc(S)n1-c1ccccc1
InChIKey: PRXNKTGXESJDAU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 221.29, ALogP 1.7, HBA 5, HBD 1, PSA 39.94, QED 0.8
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(N(C)C)s2)CC1
InChIKey: RLUJZVMGWKUAMR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.52, ALogP 3.15, HBA 6, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): CC1(C)CN2C(c3ccc(Cl)cc3)N2C1
InChIKey: GRLMWLSCQPITMV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 222.72, ALogP 2.91, HBA 2, HBD 0, PSA 6.02, QED 0.67
Compound (SMILES): CC1CCCCN1CC(=O)Nc1ccccc1Sc1ccccc1
InChIKey: WTMAWVDVNDTYRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.49, ALogP 4.65, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1O
InChIKey: GCYUFUYBMMTSDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.65, ALogP 4, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): COc1cc(OC)cc(C(C)=O)c1
InChIKey: YJKHOUIVWKQRSL-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 180.2, ALogP 1.91, HBA 3, HBD 0, PSA 35.53, QED 0.67
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: NADAXHZILBWKMQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.35, ALogP 3.21, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccco1
InChIKey: QSUUSQSVZORRJM-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 342.38, ALogP 3.85, HBA 5, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: GDLQBORHOHIEER-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.95, ALogP 4.74, HBA 8, HBD 1, PSA 91.41, QED 0.38
Compound (SMILES): CCC(C)n1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: OYQKSESMHSMUDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.47, ALogP 2.58, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1cccnc1Cl
InChIKey: SEBKFLBPORXNDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 304.76, ALogP 3.3, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1OC
InChIKey: ZPKMHLUBXQCQRI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.56, ALogP 3.03, HBA 7, HBD 1, PSA 93.9, QED 0.53