lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)nc12.Cl
InChIKey: UROXQXLKAWEXBL-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 564.73, ALogP 5.04, HBA 7, HBD 0, PSA 83.05, QED 0.28
Compound (SMILES): Cc1cnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: JWGAGOHCBBTLMN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc(F)cc1
InChIKey: NPFFXTLUXFDJCM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 3.65, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): Cc1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1C
InChIKey: CTDPEMWLBIKSNI-LFIBNONCSA-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 332.38, ALogP 3.26, HBA 5, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)c1
InChIKey: YJHMFFBNGMLOHQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.6, ALogP 2.69, HBA 8, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): CC1(C)NC(=O)N(CCCSc2ccc(Cl)cc2)C1=O
InChIKey: IEXIPVOEJYZIOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 312.82, ALogP 3.15, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1OCCOCCOc1cccc2ccc(C)nc12
InChIKey: OGGJAVBXHUGJAZ-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 381.43, ALogP 3.8, HBA 6, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CCOc1ccc(N(Cc2ccccc2F)C2=NC3CS(=O)(=O)CC3S2)cc1
InChIKey: HOZMANQOQXCEQA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.53, ALogP 3.5, HBA 6, HBD 0, PSA 58.97, QED 0.74
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cn1
InChIKey: GKKKMJHKFXVSSV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 1.29, HBA 5, HBD 1, PSA 92.26, QED 0.92
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: SCAPUKMLNDPVEH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.11, ALogP 6.18, HBA 3, HBD 1, PSA 23.44, QED 0.37
Compound (SMILES): O=C(C1CCCCC1)N1CCC(CO)(Cc2ccccc2Cl)CC1
InChIKey: VCOQBSCHVSWESY-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 349.9, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): COc1ccc(C(=O)CSc2[nH]cnc3ncnc2-3)cc1
InChIKey: VBTRZZQWTVNSME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 2.29, HBA 6, HBD 1, PSA 80.76, QED 0.44
Compound (SMILES): COc1ccc(OCCn2c(N)nc3ccccc32)cc1
InChIKey: SWTGVGMUAVYHSO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.33, ALogP 2.71, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(N2CCOCC2)c1C
InChIKey: QRGXILGBPGTIAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.4, ALogP 3.3, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIKey: VAJSHZPNHHWSOK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.47, ALogP 3.74, HBA 6, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1
InChIKey: IKZGLWSMXOBACM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.58, ALogP 4.21, HBA 4, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCN1CCOCC1
InChIKey: VHYVVUCCENTHFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.84, ALogP 2.89, HBA 5, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: XWTYOUOJJVCDTM-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 411.49, ALogP 2.97, HBA 8, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nn[nH]n3)c3ccccc3n2)c(C)c1
InChIKey: FTGNTKYSUMCBFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.38, ALogP 3.28, HBA 5, HBD 2, PSA 96.45, QED 0.59
Compound (SMILES): CC(Oc1cccc2c1OC(C)(C)C2)C(=O)O
InChIKey: ALYKTAHHRRYHQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.27, ALogP 2.25, HBA 3, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): CN(C)CCCN=C(S)Nc1ccc(-c2ccccc2)cc1
InChIKey: VNPACMJIGFGMCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.47, ALogP 4, HBA 2, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): COc1cc(C)ccc1OCCOc1ccccc1Cl
InChIKey: ADOQAMSUXMQJHL-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 292.76, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.75
Compound (SMILES): CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CC2)cc1
InChIKey: WXABHBPPPYKCID-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.41, ALogP 4, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccccc3)nc2c1
InChIKey: TVRFWXLRIGPFMV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.51, ALogP 3.07, HBA 6, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIKey: WTPQTKDXXMRNLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.49, ALogP 3.34, HBA 6, HBD 0, PSA 71.7, QED 0.63
Compound (SMILES): CCOCCOC(=O)C(C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1
InChIKey: PCKCITKNINPHLL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.26, ALogP 4.53, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccnc1
InChIKey: HBLWEDPXQTYMQM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.51, ALogP 4.22, HBA 2, HBD 2, PSA 44.28, QED 0.4
Compound (SMILES): Fc1ccc(-c2nnc(S)n2CC2CCCO2)cc1
InChIKey: NBOPEFZHTRFOMP-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 279.34, ALogP 2.55, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1
InChIKey: LORYJFSCXRKMAK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.79, ALogP 1.96, HBA 10, HBD 1, PSA 121.95, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: XFVPNMILOPSQEZ-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 349.37, ALogP 2.1, HBA 5, HBD 1, PSA 109.62, QED 0.66
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)NCC3CCCO3)o2)cc1
InChIKey: QGNWFHARUQISBY-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 363.44, ALogP 2.06, HBA 7, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): CN(Cc1nnc(S)n1C)S(=O)(=O)c1ccccc1
InChIKey: YRPZOOJDSAEOIR-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 298.39, ALogP 0.92, HBA 6, HBD 1, PSA 68.09, QED 0.85
Compound (SMILES): CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1
InChIKey: SXTNWSISJGURIM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 83.44, QED 0.45
Compound (SMILES): COc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccc(N(C)C)cc3)C2C1=O
InChIKey: UUBLHKKQSQBZJU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.5, ALogP 3.81, HBA 6, HBD 0, PSA 62.32, QED 0.56
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC(=O)NC1CCCCC1
InChIKey: VKAKGPOCOBSVOR-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 442.97, ALogP 1.8, HBA 5, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: HKKJZAZBBRQYEK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.24, ALogP 5.25, HBA 3, HBD 3, PSA 49.31, QED 0.29
Compound (SMILES): O=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12
InChIKey: SMBNBDUVIZWQKC-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 341.42, ALogP 2.9, HBA 6, HBD 1, PSA 63.47, QED 0.62
Compound (SMILES): CCn1c(=O)c2c3c(sc2n2c(S)nnc12)CCC3
InChIKey: YDWIJABLXKWZDC-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.39, ALogP 1.9, HBA 7, HBD 1, PSA 52.19, QED 0.7
Compound (SMILES): O=C(CCn1cccc1)Nc1ccccc1F
InChIKey: JNBWZCZSUIQPAC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 232.26, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1
InChIKey: NBWNCWLFFNCVBF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.58, ALogP 5.83, HBA 3, HBD 2, PSA 53.43, QED 0.36
Compound (SMILES): COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: FWHAYHIGJSFGKO-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 440.45, ALogP 2.8, HBA 8, HBD 3, PSA 125.82, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1.O=C(O)C(=O)O
InChIKey: CNFWBOYKJXKCPB-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 330.39, ALogP 1.75, HBA 6, HBD 1, PSA 70.84, QED 0.9
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1ccc(F)cc1
InChIKey: HKGZQNDFWJGGFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.34, ALogP 3.37, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CCc1nn(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12
InChIKey: AAHQEVWTRLMJPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 2.74, HBA 8, HBD 1, PSA 100, QED 0.45
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2/CC(C)(C)CN2C)SC1=S
InChIKey: UAAVMQTUBLHHRK-AJDRMPRJSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.52, ALogP 3.78, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: PNIGNJADFNQPCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.4, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12
InChIKey: SVAWCNIOFWCZOS-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 352.39, ALogP 2.75, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC(C)C2C)c(OC)c1
InChIKey: BGSDUYZDQCDMJD-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.55, ALogP 4.34, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: ZTGJAMJACIRRJG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.89, ALogP 2.48, HBA 6, HBD 0, PSA 97.82, QED 0.49
Compound (SMILES): COc1ccc(OCCn2c(=O)sc3ccccc32)cc1
InChIKey: LMIAQYDCNIBFFY-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 301.37, ALogP 3.15, HBA 5, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): Cc1cccc(CSCCNC(=O)CCSc2ccccc2)c1
InChIKey: GQDLXWLACDHXOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.53, ALogP 4.53, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1
InChIKey: PZFLCKJJUSZAPB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.4, ALogP 2.81, HBA 6, HBD 2, PSA 120.34, QED 0.62
Compound (SMILES): CC1(C(=O)NC(=S)NNC(=O)c2ccncc2)CCCCC1
InChIKey: UQPSCWHDNPZKCL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.42, ALogP 1.69, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1
InChIKey: MBUWKZMXVYIALE-RUDMXATFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.39, ALogP 3.57, HBA 4, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): CCCCc1c(O)n(-c2ccccc2)c(SCC(=O)c2ccccc2)nc1=O
InChIKey: JCYBHBUGKYPCPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.5, ALogP 4.26, HBA 6, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): COC(=O)c1ccc(CN(C)S(=O)(=O)c2cccs2)cc1
InChIKey: GOUSHUXSBVHPHP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.36, HBA 5, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2c(Cl)cccc2Cl)c1
InChIKey: VJEMZHGLUFOZNO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.69, ALogP 4.23, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: YDAUPXMZSDTYOR-UNOMPAQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 570.48, ALogP 3.48, HBA 7, HBD 1, PSA 113.09, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: DHBQJGIEQQVMGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.72, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc(C)cc1
InChIKey: LTYSHZLJVACBEJ-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 351.41, ALogP 3.27, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): C=CCn1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O
InChIKey: UURYFQIIHCGOAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.32, ALogP 1.78, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIKey: HZHNOQGGZSOVNB-LDADJPATSA-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 457.56, ALogP 3.81, HBA 6, HBD 0, PSA 79.29, QED 0.45
Compound (SMILES): COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)ccc1O
InChIKey: CNEAOBOAPPBZSD-XZZVZQAVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.57, ALogP 4.32, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: IMXUSHKRVFBHNO-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 374.47, ALogP 1.56, HBA 7, HBD 1, PSA 91.32, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1
InChIKey: HMHPERNULMFPHQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.44, ALogP 2.33, HBA 5, HBD 2, PSA 74.43, QED 0.81
Compound (SMILES): CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1
InChIKey: CNBKZUVGEAKGEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 4.27, HBA 1, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): CCCCN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MLOREGLWVCKWSR-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 496.55, ALogP 2.74, HBA 10, HBD 2, PSA 153.25, QED 0.32
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cccc4nsnc34)ccc(O)c12
InChIKey: IMOFNLIYQXJCPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.93, ALogP 4.62, HBA 8, HBD 2, PSA 122.39, QED 0.36
Compound (SMILES): CC1SCC(=O)N(CC(=O)NC2CCCCC2)C1=O
InChIKey: WLIZQSDOIOHDNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.38, ALogP 0.93, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(C)CN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: ZWFSKGWPZSSYDF-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 472.58, ALogP 1.53, HBA 10, HBD 2, PSA 144.79, QED 0.45
Compound (SMILES): CCC(=O)NCCc1nc2cc(NC(=O)Nc3ccccc3)ccc2n1C
InChIKey: UOLJSWBCJIDUEY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.44, ALogP 3.29, HBA 4, HBD 3, PSA 88.05, QED 0.63
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1
InChIKey: SDYFZLBGKNQASX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.53, ALogP 3.52, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCO2
InChIKey: MCLFVNOHPBCRHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.72, ALogP 3.09, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GROCSHUQOZDEOU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.44, ALogP 5, HBA 6, HBD 1, PSA 77, QED 0.47
Compound (SMILES): COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC
InChIKey: XZPIMYRDIIIFGA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 553.64, ALogP 2.83, HBA 9, HBD 3, PSA 159.1, QED 0.35
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc12
InChIKey: KNOQKUKXHOWCPJ-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 367.47, ALogP 3.74, HBA 4, HBD 1, PSA 87.82, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: DXXKPJRZKWKZMD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 5.92, HBA 6, HBD 1, PSA 89.64, QED 0.2
Compound (SMILES): CN(C)/C=C/c1oc2ccc(O)cc2c1[N+](=O)[O-]
InChIKey: XEULJPQFOBUHGA-AATRIKPKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.24, ALogP 2.58, HBA 5, HBD 1, PSA 79.75, QED 0.67
Compound (SMILES): CC(C)NCC(O)COc1ccc(Br)cc1.Cl
InChIKey: BEJWGQHFASJMOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.19, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccn3)ncc2OC)cc1
InChIKey: IBNUINLZXVLPRC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.33, ALogP 3.35, HBA 6, HBD 0, PSA 66.36, QED 0.72
Compound (SMILES): Cc1ccccc1NC1=NN=C(c2ccccc2F)CS1
InChIKey: SVSVLBHIFZWSRG-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 299.37, ALogP 4.05, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): Cc1ccc(NC(Cc2cc(C)no2)c2ccccc2)cc1
InChIKey: UALGBQLSXAVNHJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 292.38, ALogP 4.69, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CCCCC1
InChIKey: JJGGYMKTGSHIOE-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 386.52, ALogP 3.54, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1
InChIKey: LHCHKMFOSINAGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.55, ALogP 3.51, HBA 6, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccc1Cl
InChIKey: VVWXCTAPKHDQGH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.65, ALogP 3.13, HBA 3, HBD 2, PSA 71.34, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)CC(=O)NC2=O)cc1
InChIKey: QQZJAOVFTGBDSP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.21, ALogP 0.67, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: DMTGWMBPXZPIDN-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 435.94, ALogP 5.5, HBA 4, HBD 1, PSA 61.77, QED 0.33
Compound (SMILES): COc1ccc(CC(C)N2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: NKJPGWVVBAMXKV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.49, ALogP 3.47, HBA 5, HBD 0, PSA 34.17, QED 0.75
Compound (SMILES): CC(=O)OC1COC(N2CCc3cc(Br)c([N+](=O)[O-])cc32)C(OC(C)=O)C1OC(C)=O
InChIKey: PXOPQAZZHOFEKR-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 501.29, ALogP 1.87, HBA 10, HBD 0, PSA 134.51, QED 0.25
Compound (SMILES): COc1cc2c(cc1NC(=O)CCCCCN1C(=O)CCC1=O)oc1ccccc12
InChIKey: ABFJCXNMGCGLNZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.45, ALogP 4.24, HBA 5, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccco2)C1
InChIKey: OSLVOFCPZSIWRL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.91, ALogP 4.42, HBA 5, HBD 1, PSA 71.51, QED 0.65
Compound (SMILES): CC(C)Nc1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12
InChIKey: VVWAADQFLLQRFH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.43, ALogP 4.51, HBA 4, HBD 1, PSA 42.22, QED 0.77