lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FMFVYDIHJBBIIW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.39, ALogP 0.48, HBA 7, HBD 0, PSA 84.47, QED 0.76
Compound (SMILES): COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1
InChIKey: PIHOOHZMRYQAGO-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.54, ALogP 4.43, HBA 7, HBD 1, PSA 91.09, QED 0.63
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)cc1
InChIKey: JYQKIVMBBXHHJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.34, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: ZJDUTPUDJPSFFZ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.95, ALogP 2.03, HBA 7, HBD 1, PSA 110.08, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1
InChIKey: GOKBYNKEMMJYLC-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 412.51, ALogP 3.71, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2nc3ccccc3nc2O)cc1
InChIKey: ZTIHZIQGEGFVLZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.83, HBA 5, HBD 1, PSA 89.15, QED 0.59
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: PRFHCLKUKUKVQQ-JQPJIWSRSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 974.19, ALogP 0.04, HBA 22, HBD 6, PSA 305.43, QED 0.03
Compound (SMILES): Clc1ccc(-n2nnnc2CN2CCCCC2)cc1Cl
InChIKey: MSZHJMWLOVWRKS-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 312.2, ALogP 2.96, HBA 5, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): Cc1cc2c(cc1C)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2
InChIKey: BBIMJGFILWYKIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.66, ALogP 5.33, HBA 8, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): O=C1C(C2NCCc3ccccc32)=C(O)CC(c2c(F)cccc2Cl)C1n1cncn1
InChIKey: WXBBPTBNJLNSFC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.89, ALogP 4.07, HBA 6, HBD 2, PSA 80.04, QED 0.64
Compound (SMILES): CCOc1ccc(OCCCCOc2ccccc2C(C)=O)cc1
InChIKey: YJOOGRAZZNYRJP-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 328.41, ALogP 4.53, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): CCSc1nc(O)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: IIKKMZYVPBZJGE-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 310.44, ALogP 3.75, HBA 6, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCC1
InChIKey: JMNQKJJPIAHUFS-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 325.2, ALogP 4.27, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cc2ccccc2cc1O
InChIKey: LGNPLMOXSWIELX-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 350.37, ALogP 4.11, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccc(OC)cc1
InChIKey: DVGQOFKSDPLWJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.54, ALogP 3.76, HBA 6, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: JNMIKXBDUVAHDC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): CC(OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: WPACZVNEZPGBQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.31, ALogP 4.66, HBA 7, HBD 1, PSA 111.43, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N
InChIKey: SDNYTAYICBFYFH-MAHYXTOZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 604.71, ALogP -1.72, HBA 7, HBD 9, PSA 282.5, QED 0.04
Compound (SMILES): COc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O
InChIKey: OJPPNVZAWJCEPA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.46, ALogP 3.91, HBA 5, HBD 2, PSA 87.07, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)N1CCCc2ccccc21
InChIKey: RXYDFGCDLFMFIQ-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 252.32, ALogP 3.67, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)CC1c1ccco1
InChIKey: FVBPXGOQSONPQB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.49, ALogP 4.09, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: BUESECBBBYRGKQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.38, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O
InChIKey: QKKZPMPTHPMAAD-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 337.41, ALogP 2.14, HBA 6, HBD 0, PSA 63.39, QED 0.64
Compound (SMILES): Cc1cccc(Cn2ccc(N)n2)c1
InChIKey: SIBWFPZUZFRWBH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 187.25, ALogP 1.82, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): COCCn1c(-c2ccccc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: FWMSTWUZGGWBJX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.38, ALogP 2.82, HBA 7, HBD 0, PSA 83.56, QED 0.5
Compound (SMILES): Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: JCBBOXRTFPEZBJ-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.88, ALogP 4.3, HBA 4, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc(O)cc1O
InChIKey: GVHISAHSMODEHI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 318.31, ALogP 2.72, HBA 8, HBD 2, PSA 109.59, QED 0.55
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)C1=COCCO1
InChIKey: DEHVEZCHXBTBHH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.29, ALogP 1.01, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Clc1ccc(CSc2ncnn2Cc2ccc(Cl)cc2)cc1
InChIKey: RKYPDYAHFAPGSH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.27, ALogP 4.93, HBA 4, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1
InChIKey: NYYDIRAMLLWGJX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.58, ALogP 5.26, HBA 7, HBD 2, PSA 127.08, QED 0.32
Compound (SMILES): O=C(Nc1nc(C2C3CC4CC(C3)CC2C4)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: OSQSXKWUIQMJMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.5, ALogP 4.95, HBA 7, HBD 1, PSA 115.34, QED 0.34
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: GUKKPAWUWKEBQA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.84, ALogP 3.27, HBA 6, HBD 2, PSA 106.72, QED 0.68
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(C#N)c2n1
InChIKey: MOENGLXEPZUZIG-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 260.25, ALogP 0.72, HBA 7, HBD 1, PSA 100.51, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: SXHBIZLTUXKDSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.28, ALogP 2.41, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: DEEDRLPJLVTLAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.5, ALogP 3.05, HBA 4, HBD 3, PSA 48.56, QED 0.69
Compound (SMILES): CCCN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XSWSQUOKLFIBEL-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 353.54, ALogP 4.09, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2O)n1
InChIKey: XFWCDZQGWJPSIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: RZYAHAYOKYSFPP-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 314.41, ALogP 3.6, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1
InChIKey: UPISRVMUGKJCIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.61, ALogP 1.59, HBA 11, HBD 0, PSA 81.19, QED 0.41
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1
InChIKey: KODHOANEQMHOCF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 3.47, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=S(=O)(NNC(=S)NCC1CCCO1)c1cc(Cl)ccc1Cl
InChIKey: GLLOYGACMYFXBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.31, ALogP 1.83, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): O=C(Cn1c(S)nc(-c2ccccc2)c1-c1ccccc1)c1ccc(F)cc1
InChIKey: GPDFMBUARLCYEQ-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 388.47, ALogP 5.53, HBA 4, HBD 1, PSA 34.89, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl
InChIKey: DJXFAHYVAIIBJT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): O=C(CCn1cnnn1)Nc1ccc(Cl)cc1Cl
InChIKey: NCBLHBNHFIKCTK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.12, ALogP 2.01, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCSCC2)cc1C
InChIKey: LNSZMNIWHHDJME-AQTBWJFISA-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 370.47, ALogP 3.24, HBA 4, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: QPBRYLNCHPSANR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.49, ALogP 2.71, HBA 6, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): NCc1ccccc1COc1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: OJDKOGQKDZORKV-BTJKTKAUSA-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 213.28, ALogP 2.72, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): O=C(O)C(Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1
InChIKey: ABRPZKOCEXIQKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.81, ALogP 4, HBA 3, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1
InChIKey: RKLGVEPSJSFGTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.71, ALogP 2.54, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1
InChIKey: XZHWENZYYHAXPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 2.48, HBA 10, HBD 1, PSA 104.05, QED 0.6
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1Cl
InChIKey: BRISCFLSNXTYAQ-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 383.84, ALogP 3.73, HBA 5, HBD 1, PSA 67.59, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(F)cc1)c1ccc(OC)cc1
InChIKey: VICUUINYNATGAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.42, ALogP 4.22, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cccc(OCCC(=O)NCC(=O)Nc2cccc(C)c2C)c1
InChIKey: VCGOOIJTDSWFGV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1
InChIKey: JJNKBNXPNFSQNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.41, ALogP 3.56, HBA 4, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): Cc1ccccc1N1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIKey: SBGZZWLMTXYIMF-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 344.46, ALogP 3.68, HBA 4, HBD 0, PSA 35.2, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)C1C2CC/C=C\CCC21
InChIKey: IZOWNGQBAHRIPB-IHWYPQMZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.36, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: CKARXBSXFIPOBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.48, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCOc1ccc(N2Nc3[nH]nc(N)c3N2)cc1
InChIKey: FUDDSTYMFRJTBK-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 246.27, ALogP 1.56, HBA 6, HBD 4, PSA 91.23, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CCCC2)cc1C
InChIKey: XDTGQZFNVJFFDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.37, ALogP 2.52, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIKey: FFJWSMNUSHDPEA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.28, ALogP 3.74, HBA 4, HBD 1, PSA 48.71, QED 0.91
Compound (SMILES): CC(CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KOGAOBYLOKITFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.31, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(=O)c2ccccc2o1
InChIKey: WIYUELGMNKDRGE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIKey: GTYFWBJCFFHMIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 3.18, HBA 4, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: ZXANVCKKVNHTBD-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 483.61, ALogP 2.52, HBA 6, HBD 1, PSA 113.09, QED 0.56
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)NCc2ccccc2Cl)o1
InChIKey: BJZHTCXXJVVXAR-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 403.89, ALogP 4.18, HBA 4, HBD 1, PSA 74.53, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: BLWJANNPJXWILQ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.46, ALogP 1.74, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): Nc1ccc2nc3c(c(Cl)c2c1)CCCC3
InChIKey: WQYJORRMCDGQHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CSc1sc(C(=O)Nc2ccc(F)cc2F)c2c1C=CCC2
InChIKey: XJRRZCQQPATWBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 4.96, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC1(C)C2([N+](=O)[O-])CN3CN(C2)CC1([N+](=O)[O-])C3
InChIKey: MBUKUTJDOSKTEX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.26, ALogP -0.35, HBA 6, HBD 0, PSA 92.76, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1
InChIKey: GZXRPVZGTPYFKW-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 356.42, ALogP 3.54, HBA 5, HBD 0, PSA 72.64, QED 0.77
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccc(O)c(OC)c3)CC2CCO)c1
InChIKey: UUPCQVPMKIRNTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.49, ALogP 2.48, HBA 6, HBD 2, PSA 65.4, QED 0.73
Compound (SMILES): Cc1cccc(CSc2nc(O)c3c[nH]nc3n2)c1
InChIKey: YXYRLSHFGNNCQG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.33, ALogP 2.66, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3ccccn3)n2N)c1
InChIKey: ZPGHVYWBJVZBQD-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 311.41, ALogP 2.96, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cn1cc(C(=O)C(=O)N2CCCc3ccccc32)c2ccccc21
InChIKey: FKFMXRRJFGMUEQ-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 318.38, ALogP 3.34, HBA 3, HBD 0, PSA 42.31, QED 0.54
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2CCCO2)CC1
InChIKey: VGJYXPFJVQUTOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.47, ALogP 2.59, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(CCCO)nc2c1
InChIKey: YLQCRJCNANVZIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.22, ALogP 1.4, HBA 4, HBD 2, PSA 92.05, QED 0.6
Compound (SMILES): CCCc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)no1
InChIKey: JTYLVBNAVMNLFX-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 318.37, ALogP 2.62, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1
InChIKey: RUOWEGKVOOGIHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.56, ALogP 3.94, HBA 8, HBD 1, PSA 83.2, QED 0.38
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WPYKARHJSUGXTA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 367.32, ALogP 3.4, HBA 6, HBD 3, PSA 134.71, QED 0.36
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: MSBWNAAWKFKQRM-INIZCTEOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.4, ALogP 2.99, HBA 4, HBD 2, PSA 84.08, QED 0.7
Compound (SMILES): O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccc(Br)cc1
InChIKey: XFLYRFCITBLORG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 421.25, ALogP 3.6, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COc1cc2sc(C)nc2c2ccccc12
InChIKey: ITQNSQLQESIJBP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.3, ALogP 3.77, HBA 3, HBD 0, PSA 22.12, QED 0.63
Compound (SMILES): Cc1cccnc1CNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: LBFMYFLKBMPGPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.44, ALogP 2.63, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCSc1ccccc1C(=O)NC1=NC(=O)CC2C(=O)NCCN12
InChIKey: DVWKLDKYWCKWMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.41, ALogP 0.62, HBA 5, HBD 2, PSA 90.87, QED 0.78
Compound (SMILES): O=C1NC2(CCCCCCC2)C(=O)N1Cc1ccc(F)cc1
InChIKey: BODYNNAIGSLDCV-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 304.36, ALogP 3.36, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cccn3-c3ccccn3)CC2)cc1
InChIKey: IMKPDMNUKMFAAW-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 391.51, ALogP 3.7, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1OC
InChIKey: XWPDKFZUGXZXLG-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 385.38, ALogP 3.4, HBA 7, HBD 1, PSA 111.01, QED 0.46
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZCLRURYPTHHLMY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.86, ALogP 5.42, HBA 6, HBD 0, PSA 77.99, QED 0.4