lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)cc1
InChIKey: LKDAAJYZVHHUDW-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 440.5, ALogP 2.68, HBA 6, HBD 2, PSA 102.96, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2ncnc(OC)c2c1C
InChIKey: BJCRYHMRNPOVKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.29, ALogP 2.19, HBA 6, HBD 0, PSA 61.31, QED 0.78
Compound (SMILES): Cn1nc(C(=O)NC2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O
InChIKey: FUHGPYHKIWIXDB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.45, ALogP 2.47, HBA 5, HBD 1, PSA 67.23, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)O
InChIKey: QMQPEJUURFYMPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.36, ALogP 1.18, HBA 4, HBD 2, PSA 111.98, QED 0.86
Compound (SMILES): COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c2ccccc12
InChIKey: FSPOHZKCHRMKLF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.31, ALogP 1.04, HBA 6, HBD 1, PSA 86.63, QED 0.85
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O
InChIKey: OJHYWCNIXIGDGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.61, ALogP 4.74, HBA 5, HBD 2, PSA 108.72, QED 0.33
Compound (SMILES): Nc1ccc(-c2c[nH]cn2)cc1[N+](=O)[O-]
InChIKey: GMDRZPXZLMEHPZ-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 204.19, ALogP 1.57, HBA 4, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)C[S+]([O-])C2
InChIKey: FZHJVVMNKDQLDT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.41, ALogP 3.67, HBA 4, HBD 1, PSA 69.98, QED 0.8
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIKey: MQTNFBSSJBEYNX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.82, ALogP 3.03, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): CCc1ccccc1Nc1cc(C(=O)NCc2ccccn2)c2ccccc2n1
InChIKey: MNEILOBVRCULOW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.47, ALogP 4.87, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: YPKRTPWUTACACH-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 452.85, ALogP 4.56, HBA 7, HBD 1, PSA 112.31, QED 0.35
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1cccs1
InChIKey: WTFWDCBUBGAVJV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.36, ALogP 1.65, HBA 4, HBD 3, PSA 66.3, QED 0.59
Compound (SMILES): COc1cccc(-c2cc3c(-n4cccc4)ncnc3o2)c1
InChIKey: SVAYTUAYBODSFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.31, ALogP 3.69, HBA 5, HBD 0, PSA 53.08, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)cs1
InChIKey: QKLDLURNVHPAKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.24, ALogP 4.73, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CN=C(S)NNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: UBCFKUVIBIYVSU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.27, ALogP 1.86, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): Cc1c(CBr)[n+]([O-])c2c([n+]1[O-])C(Br)CCC2Br
InChIKey: SJFFCHWYKKXQSL-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 430.92, ALogP 2.82, HBA 2, HBD 0, PSA 53.88, QED 0.39
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccccc2)c2cnc3ccc(CC)cc3c21
InChIKey: UICMPPGVEDBMKM-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 359.43, ALogP 4.38, HBA 5, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COc1cc(S(=O)(=O)NCc2ccccc2)ccc1-n1cnnn1
InChIKey: JYQYEVXICHYEPE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.38, ALogP 1.15, HBA 7, HBD 1, PSA 99, QED 0.72
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CNC(C)=O)C1
InChIKey: LZNLTHYLZRDJIR-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 376.45, ALogP 1.55, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCc4ccccc4C3)c12
InChIKey: LDKOXAQDVXOAQI-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 450.56, ALogP 3.54, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): CCCc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: YRIYLTAWRNXAEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.55, ALogP 4.15, HBA 6, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(OCC)cc1-n1cnnn1
InChIKey: CEWMJELRMVUVSU-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 477.54, ALogP 2, HBA 10, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)C1=O
InChIKey: YQZDJHFHBMLSBM-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 344.2, ALogP 1.62, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KWZTZVISLZSOAX-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 425.49, ALogP 1.73, HBA 6, HBD 2, PSA 129.72, QED 0.77
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1
InChIKey: WXPMWHWNOBJOKR-AATRIKPKSA-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 259.7, ALogP 2.78, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl
InChIKey: HOOHHEAIYAGGPH-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 372.83, ALogP 2.02, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIKey: NKNHTJQLDSYCIU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 3.97, HBA 6, HBD 0, PSA 83.29, QED 0.64
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ccccc3s2)n1
InChIKey: VPOWQEPTYFSEBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.38, ALogP 3.39, HBA 6, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): COC(=O)c1cc(NC(S)=NCc2ccc(Cl)cc2)cc(C(=O)OC)c1
InChIKey: SAZCDPJJLOVUDB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.86, ALogP 3.81, HBA 5, HBD 2, PSA 76.99, QED 0.35
Compound (SMILES): CCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: RIQOMMSRRAVPIA-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 321.33, ALogP 1.05, HBA 4, HBD 4, PSA 124.6, QED 0.44
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc(-c2ccc(F)cc2)on1
InChIKey: RYYNONNPLIDRHP-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 317.71, ALogP 3.78, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CSc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2
InChIKey: KDHXGZJLEYCMTG-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 340.45, ALogP 4.14, HBA 6, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): CC1Cc2ccccc2N1Cc1nc(O)c2ccc(C(F)(F)F)cc2n1
InChIKey: YOEGERCJLNWCLX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.35, ALogP 4.31, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1
InChIKey: TZNLDRQENXTGOK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 479.54, ALogP 1.25, HBA 9, HBD 2, PSA 147.64, QED 0.41
Compound (SMILES): CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21
InChIKey: IDDFSPWSCZSHEQ-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 380.47, ALogP 1.6, HBA 7, HBD 1, PSA 88.85, QED 0.57
Compound (SMILES): CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(F)cccc2Cl)c1C(=O)OC
InChIKey: QDHWUSVTPZHUDS-MDZDMXLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.81, ALogP 2.96, HBA 8, HBD 0, PSA 98.94, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1
InChIKey: GEFMNLSCWULCEN-AQTBWJFISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.55, ALogP 4.81, HBA 5, HBD 1, PSA 52.23, QED 0.48
Compound (SMILES): NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12
InChIKey: NZKHAGGNRKTFGF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.77, ALogP 2.61, HBA 4, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)NC1CC1
InChIKey: VGZFDEYFKGQENQ-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 244.12, ALogP 2.81, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCCn2cncn2)C1
InChIKey: MINNICQWVZSYRA-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 376.46, ALogP 3.33, HBA 5, HBD 0, PSA 68.09, QED 0.62
Compound (SMILES): CN(C)c1oc(-c2cccs2)nc1C#N
InChIKey: VZDJMFFETUCXAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.27, ALogP 2.34, HBA 5, HBD 0, PSA 53.06, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1cccs1
InChIKey: TUVINXNITJRCRF-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 259.37, ALogP 3.5, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COCC(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: WQXAKWGCQICCTF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.35, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: OYPLNKZVSKRHMR-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 344.42, ALogP 3.23, HBA 5, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIKey: WMZCEOSXYHLFHB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 561.06, ALogP 4.47, HBA 7, HBD 1, PSA 101.37, QED 0.26
Compound (SMILES): O=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1
InChIKey: OTBIUHXPTQRVLF-LICLKQGHSA-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 464.35, ALogP 4.89, HBA 4, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccsc2c1=O
InChIKey: OYDPYXOQZFRZMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.52, ALogP 3.6, HBA 5, HBD 2, PSA 66.89, QED 0.8
Compound (SMILES): c1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2-c2cccs2)cc1
InChIKey: BYEVSHKAMLDJTH-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 383.44, ALogP 3.91, HBA 8, HBD 0, PSA 82.27, QED 0.47
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: SAQRCKBWXNUJGM-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 370.43, ALogP 2.89, HBA 5, HBD 1, PSA 89.27, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: HNPLVMFPUXUJPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.26, ALogP 4.26, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: UOWJZUOFTGCKEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.12, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): CC(c1nnc(S)n1-c1ccc(F)cc1)N1CCCCC1
InChIKey: KNOGJOJWLPDNRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.41, ALogP 3.24, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): Cc1nc2ccc(NN=C3C(=O)CCCC3=O)cc2s1
InChIKey: LCPBEBFSPLMBQY-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.34, ALogP 2.69, HBA 6, HBD 1, PSA 71.42, QED 0.86
Compound (SMILES): COc1cccc(NC(S)=NN=C2CCCCCC2)c1
InChIKey: ORHOIHIYLKHOID-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.42, ALogP 4.1, HBA 3, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): Cc1nnc2sc(SCC(=O)Nc3nccs3)nn2c1=O
InChIKey: PJJASBCDJTUNAN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.42, ALogP 1.04, HBA 10, HBD 1, PSA 102.14, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1
InChIKey: YKWNGKMJKKERJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 2.76, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC(OC(=O)c1cc(O)nc2ccccc12)C(=O)c1ccccc1
InChIKey: ZQSPCOOHJGNOAA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.33, ALogP 3.37, HBA 5, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC
InChIKey: DYDVHLCNSMXGGH-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 325.41, ALogP 4.25, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccco2)cs1
InChIKey: SOUPGOAUIWQEIZ-XYOKQWHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 4.61, HBA 4, HBD 0, PSA 49.82, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N
InChIKey: ORLBHKOZQGSSJY-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 400.6, ALogP 3.03, HBA 7, HBD 2, PSA 94.88, QED 0.71
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)NCCc1ccc(F)cc1
InChIKey: GPXMLAWAMKLZHH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.4, ALogP 2.1, HBA 3, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): O=C([O-])c1cc(-c2ccco2)nc2ccc(Br)cc12.[K+]
InChIKey: DSGDSKDVNUSXFZ-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)/C=C/c2cccs2)c1
InChIKey: VEMYFIGYCCNJFL-VOTSOKGWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.38, ALogP 2.05, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): COCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIKey: HXIFQPXNRGBPLN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 2.33, HBA 7, HBD 0, PSA 87.49, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1
InChIKey: UAXUVSNTTCZVDW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.92, ALogP 3.91, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O
InChIKey: UWNPMEZLQWIMBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): O=C1CC(Sc2cccs2)C(=O)N1c1ccccc1
InChIKey: QQOKRRFJIZBZCE-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 289.38, ALogP 3.17, HBA 4, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C(CCc1nnc(-c2ccsc2)o1)N1CCc2c(Cl)cccc2C1
InChIKey: SSELLJWASXQLIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.87, ALogP 3.97, HBA 5, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): NC(=O)NCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: UOYVMVBDVYRKKF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.45, ALogP 1.83, HBA 3, HBD 3, PSA 95.66, QED 0.75
Compound (SMILES): CCOc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCCc4ccccc43)c2=O)cc1
InChIKey: GVSQTESGDYYTDD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.43, ALogP 2.52, HBA 5, HBD 1, PSA 84.4, QED 0.74
Compound (SMILES): CCOCCCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: KOGWWSLRHDPSPN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.81, ALogP 3.31, HBA 5, HBD 1, PSA 39.94, QED 0.66
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccccc1Cl
InChIKey: PMJMUMQTDVNRJP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.79, ALogP 2.81, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIKey: VCHMAMZSISRLMP-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 482.56, ALogP 2.39, HBA 8, HBD 1, PSA 89.03, QED 0.54
Compound (SMILES): COCCn1c(SCC(=O)Nc2ncc(C)s2)nc2sc3c(c2c1=O)CCC3
InChIKey: DGCGHDJQVZZIHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.58, ALogP 3.09, HBA 9, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1
InChIKey: WNTKCZUPJDJMSX-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 322.78, ALogP 2.42, HBA 5, HBD 0, PSA 86.95, QED 0.64
Compound (SMILES): CCN(CC)C1=NC(=[N+](CC)CC)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PCJZNFLJNCSFHT-UHFFFAOYSA-M
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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.39, ALogP 2.59, HBA 1, HBD 0, PSA 18.61, QED 0.76
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1
InChIKey: URQLVWACBGMYFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.37, ALogP 2.59, HBA 8, HBD 1, PSA 98.98, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: YVVSSUQEIYTENP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.26, ALogP 2.35, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1
InChIKey: BWXZCJGESHIYFS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.39, ALogP 1.94, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12
InChIKey: HTFKSLUNDSZHDO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.49, ALogP 2.27, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): COc1ccc(COC(=O)Nc2c(SC)nsc2SC)cc1
InChIKey: VCGVKCSCMCPPMA-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 356.49, ALogP 4.34, HBA 7, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc([N+](=O)[O-])cc2)C1
InChIKey: AKMYIZKKLDROIR-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 380.36, ALogP 2.34, HBA 6, HBD 2, PSA 138.82, QED 0.52
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1
InChIKey: QHGAQWWVRNFOSR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.3, ALogP 2.07, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): C/C=C/C=C/C=O
InChIKey: BATOPAZDIZEVQF-MQQKCMAXSA-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 96.13, ALogP 1.32, HBA 1, HBD 0, PSA 17.07, QED 0.29
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(OC)cccc4OC)CC3)cc21
InChIKey: OPMGILWNULAXCD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13980 nM (pChEMBL 4.854000091552734)
Descriptors: MW 542.59, ALogP 2.71, HBA 8, HBD 2, PSA 113.34, QED 0.45
Compound (SMILES): COc1cc(CN(C)CCc2ccccc2)ccc1OCc1ccccc1
InChIKey: YYDFKGJINPKQQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.49, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: BZVXZSIPHGKYLJ-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 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 74.69, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1
InChIKey: AJYZKVADPSWVAR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.5, ALogP 2.92, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4cccc(C)c4)ccc3n2C)CC1.Cl
InChIKey: LRUHFOIUTRSSRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.53, ALogP 2.56, HBA 6, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccnc2)c(C)c1
InChIKey: HCMJEPSIIHQWJZ-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 441.52, ALogP 3.8, HBA 9, HBD 0, PSA 91.38, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1
InChIKey: IPONPOKSOBJFDC-VQHVLOKHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.23, ALogP 2.87, HBA 5, HBD 1, PSA 109.17, QED 0.4