lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIKey: QVKIOAOYTMVPNK-CMDGGOBGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.38, ALogP 4.24, HBA 3, HBD 2, PSA 79.54, QED 0.82
Compound (SMILES): CCn1c2c(c3cc(Cl)ccc31)CCCC2=O
InChIKey: TURUTOUZTIIYOD-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 247.72, ALogP 3.83, HBA 2, HBD 0, PSA 22, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(S)=NC(C)(C)C)c2c1
InChIKey: BLXQCEBNRUWROP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.59, ALogP 5.31, HBA 2, HBD 2, PSA 44.28, QED 0.35
Compound (SMILES): CCC1CCCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LHSIYTHDRIUQAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.57, ALogP 3.99, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: LPIUNLQZZIKWNV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.47, ALogP 3, HBA 7, HBD 1, PSA 97.03, QED 0.55
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccccc3)CC2)n1
InChIKey: YJXYTECWJFOMBK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.49, ALogP 2.46, HBA 7, HBD 2, PSA 100.27, QED 0.67
Compound (SMILES): NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: WWXWLMUDBVPARO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 354.4, ALogP 1.49, HBA 7, HBD 2, PSA 115.79, QED 0.65
Compound (SMILES): CC(=O)Nc1nc(C)c(Oc2ccccc2)c(O)n1
InChIKey: VFXNJSLVXKMUML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.27, ALogP 2.24, HBA 5, HBD 2, PSA 84.34, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: UYORWZMMHHZTDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 531.43, ALogP 3.78, HBA 6, HBD 1, PSA 87.64, QED 0.52
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2sc(N(C)C)nc2Cl)C1
InChIKey: JXGFCGLSANWZBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.97, ALogP 4.33, HBA 6, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIKey: LDOOVXMCUJAASK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.7, ALogP 1.59, HBA 6, HBD 2, PSA 103.57, QED 0.86
Compound (SMILES): Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1F
InChIKey: CGOOLNSDYFPRKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.73, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.73
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2
InChIKey: CAWYCBRBZMYZNF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.48, ALogP 2.95, HBA 8, HBD 1, PSA 99.52, QED 0.61
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1cccnc1
InChIKey: BYEKKJACJDAUGN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.36, ALogP 1.39, HBA 3, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): CCSc1nnc(O)nc1O
InChIKey: NRJLCHRSAXHFQX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 173.2, ALogP 0.39, HBA 6, HBD 2, PSA 79.13, QED 0.63
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3cc(F)ccc3s2)c1
InChIKey: OEVXXWZSBLQTBD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.33, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=S1(=O)N=C(Oc2ccccc2)c2ccccc21
InChIKey: MWLKWMSDUGSEMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.29, ALogP 2.21, HBA 3, HBD 0, PSA 55.73, QED 0.79
Compound (SMILES): Cc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIKey: ODUDHECQJMUBAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.4, ALogP 2.46, HBA 7, HBD 0, PSA 60.15, QED 0.7
Compound (SMILES): CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12
InChIKey: AEZZDPHKXMCIQN-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 454.55, ALogP 2.76, HBA 8, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): Cl.O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1cccs1
InChIKey: DLFDYEWQPSRUQV-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 333.43, ALogP 2.33, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)c1ccsc1NS(=O)(=O)c1ccccc1
InChIKey: NTCOWKHOCGGHHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.36, ALogP 2.34, HBA 5, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIKey: YPBKSQDRKIFGAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.7, ALogP 2.19, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CC1=C(C)CC(C(=O)NCC(=O)c2ccccc2)C(C(=O)O)C1
InChIKey: PGUVEKVRFRKTGZ-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 315.37, ALogP 2.43, HBA 3, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NCKCTYVUAHLNCV-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 472.01, ALogP 2.96, HBA 5, HBD 0, PSA 87.23, QED 0.64
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cccnc2Cl)no1
InChIKey: TVNPLVPYYPVFDQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 329.74, ALogP 3.65, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): CN(Cc1nc(-c2cccs2)no1)CC1COCCO1
InChIKey: QVWLQADPTQMGDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.36, ALogP 1.65, HBA 7, HBD 0, PSA 60.62, QED 0.84
Compound (SMILES): CCc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: JPYYGCCNVVBUPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIKey: LITRNSCUBZBATB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.47, ALogP 3.29, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)N(C(C)C)C(C)C)nc1C
InChIKey: KMDKKURPEVIODM-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 282.41, ALogP 2.23, HBA 5, HBD 0, PSA 58.98, QED 0.78
Compound (SMILES): COC(=O)C(C(=O)OC)=C(/C=C/N(C)C)N(C)C
InChIKey: VTECJPJZTJVMDV-BQYQJAHWSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 256.3, ALogP 0.22, HBA 6, HBD 0, PSA 59.08, QED 0.23
Compound (SMILES): COc1cc(C2=NOC(C(=O)NCc3ccccn3)C2)cc(OC)c1OC
InChIKey: AZJVHDLLIIYXSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.39, ALogP 1.92, HBA 7, HBD 1, PSA 91.27, QED 0.8
Compound (SMILES): Cn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: BSVYIXNUCHGZJO-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 356.81, ALogP 2.87, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc3ccccc3c2)CCCCC1
InChIKey: MRFDGPBJIFXZIT-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 325.41, ALogP 4.59, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccccc1Cl
InChIKey: BYPMLXJTXCLBOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.71, ALogP 3.06, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Oc1ccccc1
InChIKey: OPBCMEHXQLJRNX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.85, ALogP 4.64, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2ccc(N)cc2)n1
InChIKey: PXGORNNIVKDFSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.22, ALogP 2.78, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: MKYSVZYVSCYGPR-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 336.44, ALogP 2.63, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OLZZQZGADPWSKG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.26, ALogP 1.47, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
InChIKey: XDUUHYPIANDGON-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.37, ALogP 3.06, HBA 7, HBD 2, PSA 98.78, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(SCC)nc1O
InChIKey: OVUWQJVYJRQMSC-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 228.27, ALogP 1.47, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): CN(/C=C/C(=C/C=[N+](/C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1
InChIKey: RFPDFESDVUGLCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.53, ALogP 3.52, HBA 5, HBD 0, PSA 72.68, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nnc2c3ccccc3c(C)nn12
InChIKey: UJPFTIBVWDRXKZ-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 425.51, ALogP 3.34, HBA 7, HBD 1, PSA 98.48, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(C)=O)cc2)CC1
InChIKey: YTJCWMIZTKFNDS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 338.43, ALogP 1.89, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: DOZCWHIQAAYTIK-SFHVURJKSA-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 473.98, ALogP 5.51, HBA 7, HBD 1, PSA 94.32, QED 0.34
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2c(C)c(C)sc2n1.Cl
InChIKey: VAWZKJZOHZPGPU-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 396.52, ALogP 3.34, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): COC(=O)c1c(C)c(C)nc(N)c1C#N
InChIKey: UDIWZAKXBMYXJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.22, ALogP 0.94, HBA 5, HBD 1, PSA 89, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: QRMGFNYBISLMES-XSFVSMFZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.91, ALogP 2.59, HBA 6, HBD 2, PSA 102.06, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: SASXSAZGEGVRQM-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 365.36, ALogP 1.77, HBA 7, HBD 1, PSA 100.16, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC
InChIKey: VKZNLKXYXKGBOP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.55, ALogP 2.53, HBA 9, HBD 2, PSA 115.58, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCOCC2)cc1
InChIKey: VWHYJSXMYUFBNR-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 338.45, ALogP 3.82, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1
InChIKey: RXCVAYSJNKDUCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 0, PSA 51.13, QED 0.75
Compound (SMILES): COc1cccc(CN(C)c2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: KOBSMOHGGZVOGI-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 361.47, ALogP 5, HBA 5, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): CC(c1ccccc1)N1CCC(CN=C(S)Nc2cccc(Cl)c2)C1
InChIKey: UEAXCDRBRBTKKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.95, ALogP 5.12, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): COc1ccccc1Cn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: GOYBBZDKYDGEBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.39, ALogP 4.3, HBA 6, HBD 0, PSA 65.97, QED 0.48
Compound (SMILES): COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C
InChIKey: XKFWFKGSSUJGEB-QBFSEMIESA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 240.26, ALogP 2.1, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OWNVKWBEKJEECS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.42, ALogP 2.72, HBA 7, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: JEITXJUBDOIWJN-XYOKQWHBSA-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 288.3, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C
InChIKey: PKUDPWRXQZYAQC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.49, ALogP 2.57, HBA 8, HBD 1, PSA 102.49, QED 0.58
Compound (SMILES): Cc1c(NC2(c3nnnn3-c3ccc(Br)cc3)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: MNOFTEAFSDBHNP-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 508.42, ALogP 4.49, HBA 8, HBD 1, PSA 82.56, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: BJFNBZPVDYTFMM-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 311.36, ALogP 1.25, HBA 6, HBD 0, PSA 93.37, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12
InChIKey: SYUGUZAQRKHQMF-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 270.27, ALogP 1.94, HBA 4, HBD 1, PSA 73.28, QED 0.77
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIKey: RHVWLVHBWHUYSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.85, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2\C=CC(=O)O2)o1
InChIKey: YPRVALXGAJYVIY-ZRDIBKRKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HPPYIDUIGBJQDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.38, ALogP 5.23, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): c1ccc(CN2CCCC3(CCCN(Cc4nc(COc5ccccc5)no4)C3)C2)cc1
InChIKey: YEWFSVPHLHRDLG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.57, ALogP 4.53, HBA 6, HBD 0, PSA 54.63, QED 0.55
Compound (SMILES): CCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1
InChIKey: KVEWPCYZWDCXFC-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 348.38, ALogP 2.16, HBA 6, HBD 3, PSA 121.28, QED 0.66
Compound (SMILES): COc1ccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1
InChIKey: XFJLTAHVTHNIFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.37, ALogP 3.96, HBA 6, HBD 0, PSA 78.21, QED 0.69
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1
InChIKey: USSZMXRIRGKQLU-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.46, ALogP 4.35, HBA 6, HBD 1, PSA 89.25, QED 0.65
Compound (SMILES): COC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIKey: BBMRILGIWVGAQL-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 372.38, ALogP 3.29, HBA 6, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: NUNOQWFQZCHJDF-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 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: USZCXVACDLGCQB-QPJJXVBHSA-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 375.27, ALogP 3.51, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): CN1C(=O)c2cccc(NC(=O)Cc3ccccc3)c2C1=O
InChIKey: SQCRBNVECPVSPA-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 294.31, ALogP 2.09, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)N1c2ccc(Cl)cc2C2C=CCC2C1c1cccc2ccccc12
InChIKey: MGIXZCJBXIHKQQ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.88, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1C(=O)C(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O
InChIKey: UDXLTMNMBPDYLW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.39, ALogP 2.47, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: HJMLXZPYMULMOH-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 440.46, ALogP 4.81, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)C2NC(=O)CC2c2ccccc2)c1C
InChIKey: QOHAOSJBKPCKFH-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 308.38, ALogP 2.91, HBA 2, HBD 2, PSA 58.2, QED 0.92
Compound (SMILES): CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21
InChIKey: OKKZUQKFGNASOR-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 321.38, ALogP 3.6, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C
InChIKey: HAEYRZUDYKJQAA-NVNXTCNLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.76, ALogP 4.36, HBA 2, HBD 0, PSA 28.72, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Cn2cccc2)c1
InChIKey: JVZUOIRJSLMIMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.29, ALogP 1.81, HBA 3, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): COc1ccc(OCC(O)CN(C)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: AUQGJAHXSLRFBC-IZZDOVSWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.4, ALogP 2.51, HBA 6, HBD 1, PSA 102.14, QED 0.4
Compound (SMILES): c1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1
InChIKey: LVENVUHBIDYWKR-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 308.37, ALogP 2.6, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIKey: OSCQPJZJPYOVPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.53, ALogP 2.75, HBA 9, HBD 2, PSA 132.28, QED 0.41
Compound (SMILES): O=C1OC(c2ccc3c(c2)OCO3)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: BRUMUGYSRIAMRC-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 442.25, ALogP 5.24, HBA 5, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: HQQMEXWJKFIRJD-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 301.78, ALogP 2.62, HBA 4, HBD 2, PSA 53.94, QED 0.76
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccnc1
InChIKey: QJXPLSIEYSAYQS-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 321.41, ALogP 4.68, HBA 3, HBD 2, PSA 46.18, QED 0.68
Compound (SMILES): COc1ccc(C)c2sc(N3CCCC3)nc12
InChIKey: ZDHPJLYJDBVCEX-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 248.35, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHVPLRHXGBSPNO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.45, ALogP 2.2, HBA 7, HBD 1, PSA 89.75, QED 0.51
Compound (SMILES): C=C(C)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4
InChIKey: JJYFUZVXIZQIHN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.45, ALogP 2.8, HBA 7, HBD 0, PSA 52.19, QED 0.55
Compound (SMILES): Nc1cc(Oc2ccc(Cl)cc2Cl)nc(N)n1
InChIKey: JCKMRGRBJIGNON-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  29358 nM (pChEMBL 4.5320000648498535)
Descriptors: MW 271.11, ALogP 2.74, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1
InChIKey: SXZCTIHROQZGBR-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 357.4, ALogP 1.88, HBA 5, HBD 2, PSA 108.05, QED 0.72