lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(O)c2c1
InChIKey: SCJUHRXGVZDITQ-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 347.37, ALogP 3.31, HBA 5, HBD 1, PSA 76.49, QED 0.73
Compound (SMILES): O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIKey: WLALNLLKMJDSEF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 2.81, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=S(=O)(c1cccs1)N1CCCc2cccc(O)c21
InChIKey: BDRLHPMQAHEKIP-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 295.38, ALogP 2.6, HBA 4, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CCl
InChIKey: BHPDRIDUNMIMCH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.34, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cn1ccc(C(=O)Nc2ccc(Br)cc2Br)n1
InChIKey: QLLHSFQYLGAWQX-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 359.02, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(-c3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: ZDFBCELRDRTOHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 4.47, HBA 5, HBD 0, PSA 61.04, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: ZVLCZVJEFZDCAZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.35, ALogP 3.34, HBA 7, HBD 1, PSA 91.45, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C
InChIKey: ASEIPTJQVIMPFX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 3.24, HBA 4, HBD 2, PSA 99.7, QED 0.6
Compound (SMILES): CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2
InChIKey: CSCSXTJTKGAIFP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.4, ALogP 3.72, HBA 4, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): CCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1O
InChIKey: NJAAUNRJKVZZIU-UKTHLTGXSA-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 368.82, ALogP 4.1, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): CN(C)c1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1
InChIKey: UCDXGSCAWRKUEU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.55, ALogP 3.25, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): COc1cc(/C=C/CN2CCN(CCC(C)C)C(CCO)C2)ccc1O
InChIKey: NMJAKOOQGMMBBT-SNAWJCMRSA-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 362.51, ALogP 2.83, HBA 5, HBD 2, PSA 56.17, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1
InChIKey: JWEMAIXAXWGFFA-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 372.49, ALogP 3.07, HBA 6, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1
InChIKey: XWEXUIHEZHRDAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 478.64, ALogP 1.23, HBA 6, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): CCCCN(CC)C(=O)c1cccc(Cl)c1
InChIKey: RAHHEUBEFSPECA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.75, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1
InChIKey: PGNAXMOPNHGCQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 2.78, HBA 6, HBD 1, PSA 64.42, QED 0.86
Compound (SMILES): Cc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1
InChIKey: LAQIGYBWXRPPEA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.27, ALogP 3.6, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): Cc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C
InChIKey: JQSJRYIIMMVOBB-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 356.45, ALogP 5.31, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)C1c1cccnc1
InChIKey: XABGIUWFIXYGKW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.55, ALogP 3.5, HBA 7, HBD 1, PSA 91.56, QED 0.49
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIKey: DKWMVCTYDLYNMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.43, ALogP 2.64, HBA 7, HBD 1, PSA 110.42, QED 0.51
Compound (SMILES): O=C1C2C3C=CC([C@@H]2C(=O)N1c1nccs1)C31CC1
InChIKey: HBEUBZNIGMQIGT-HTEYAMCKSA-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 272.33, ALogP 1.84, HBA 4, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)C1CCOCC1
InChIKey: WSTQBVITPZRVLZ-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 413.44, ALogP 2.03, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): SC1=Nc2cc(Cl)ccc2Sc2ccccc21
InChIKey: MKJFCRPHEMVJAD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.8, ALogP 4.81, HBA 2, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): COc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1
InChIKey: PKOMEKKHYBRNBK-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 313.36, ALogP 2.5, HBA 5, HBD 0, PSA 58.81, QED 0.87
Compound (SMILES): Cc1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIKey: RJLXMDDYIUAAFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.3, ALogP 4.1, HBA 6, HBD 1, PSA 111.2, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccccc1
InChIKey: RWHCSRJWHBMACQ-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 390.44, ALogP 4.14, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): C=CC(=O)NC(C)(C)CCN1CCOCC1
InChIKey: NLEJLZJZNHNRCT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.32, ALogP 0.79, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O
InChIKey: RZAYTPMYGDZHGH-LSCVHKIXSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55934 nM (pChEMBL 4.251999855041504)
Descriptors: MW 406.41, ALogP 2.67, HBA 8, HBD 0, PSA 97.36, QED 0.53
Compound (SMILES): COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: KECZBGOYTMZNHZ-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 308.34, ALogP 3.41, HBA 5, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cn1
InChIKey: VYMVBVRJZYLCSL-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 377.42, ALogP 1.36, HBA 6, HBD 1, PSA 97.83, QED 0.84
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2C)oc2ccc(OC)cc12.Cl
InChIKey: OCRZDVOADQWECU-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 331.41, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.78
Compound (SMILES): O=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIKey: TXHXPDAASUUSMM-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)C2CCCCC2)c[nH]1
InChIKey: SULFNUHQRLIFSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.38, ALogP 3.1, HBA 3, HBD 2, PSA 74.85, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1
InChIKey: PKVQQARSPCWFPN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.41, ALogP 2.09, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1C
InChIKey: SFHITDRPAVZIPO-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.54, ALogP 4.84, HBA 6, HBD 0, PSA 93.89, QED 0.22
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: IEDSLHMTZWRRIN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.29, ALogP 3.04, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): Nc1nc(SCc2ccc(Br)cc2)nc(O)c1-c1ccccc1
InChIKey: DADADDMTRAYLTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.29, ALogP 4.49, HBA 5, HBD 2, PSA 72.03, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1OC
InChIKey: SZSZOWXTDUFMCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.79, ALogP 3.63, HBA 5, HBD 1, PSA 69.15, QED 0.86
Compound (SMILES): COc1cccc(CN2CCCC(C(=O)c3ccccc3SC)C2)c1O
InChIKey: CQKROLADHYXHMZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 4.22, HBA 5, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC(=O)Nc1ccccc1OCCOc1ccc(Br)cc1
InChIKey: RNXJAUOSCDNNQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.21, ALogP 3.87, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCC(C)CC1.Cl
InChIKey: NHSDVXRRLAJKDZ-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 341.5, ALogP 3.95, HBA 5, HBD 0, PSA 46.84, QED 0.83
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: OXKWCLSLQCLCII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.62, ALogP 5.27, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)/C=C/N(C)C
InChIKey: PVYUPSAWIDEYPA-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.73, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)C(CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1
InChIKey: PIDSRHNJSNUDBH-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 497.39, ALogP 4.93, HBA 5, HBD 2, PSA 87.51, QED 0.32
Compound (SMILES): CCC(COC)NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: NXWWWAQVVYLFLW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 2.62, HBA 5, HBD 2, PSA 93.04, QED 0.61
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CNCCCN(C)C.O=C(O)C(=O)O
InChIKey: HAOWHVHRFYRJDK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.4, ALogP 1.51, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: BVVIMVGBGFOJQB-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 514.95, ALogP 3.91, HBA 7, HBD 4, PSA 150.48, QED 0.27
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(Br)o3)no2)cc1OC
InChIKey: XLQYXDKPOKZZLO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.18, ALogP 3.7, HBA 6, HBD 0, PSA 70.52, QED 0.69
Compound (SMILES): CCN(C(=O)CSc1cc(C)c2cccc(C)c2n1)C1CCS(=O)(=O)C1
InChIKey: OXSZFZUDVOWEFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.55, ALogP 2.98, HBA 5, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: GGKSONINCCSARN-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 299.16, ALogP 2.58, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1
InChIKey: ALVHKHRIFNKTMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.43, ALogP 3.23, HBA 5, HBD 1, PSA 89.52, QED 0.69
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCC(C)CC2)c1C
InChIKey: ZJZYNORWRUFCMG-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 366.51, ALogP 4.75, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)s1
InChIKey: OQVZRBGWILPBCV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.56, ALogP 1.68, HBA 10, HBD 1, PSA 135.86, QED 0.58
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCN2CCOCC2)C1=O
InChIKey: OWXJSNUPJKHGJX-OUKQBFOZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP -0.16, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): COCCNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: QVYATTCBDFYGGI-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.46, ALogP 2.38, HBA 5, HBD 2, PSA 76.12, QED 0.54
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc2ccccc2c1
InChIKey: GDXZZZYRDKHRPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 2.71, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): Cc1cccc(-n2nc(C)c3c(C(=O)O)cc(-c4cccs4)nc32)c1
InChIKey: PBZXIZFRCFFCPV-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 349.42, ALogP 4.46, HBA 5, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): CSCCC(CO)NC(=O)OCc1ccccc1
InChIKey: QMBHBNHURNGTAS-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 269.37, ALogP 2.03, HBA 4, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)c1
InChIKey: XQRNRUMWSANZJE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): O=C(CNCCCO)Nc1cc(C(F)(F)F)cc(NC(=O)CNCCCO)c1Cl
InChIKey: CVDBWZAOYMPODP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.85, ALogP 1.18, HBA 6, HBD 6, PSA 122.72, QED 0.27
Compound (SMILES): CCOCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1
InChIKey: XCGLCFAUJIHSHM-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 323.37, ALogP 2.34, HBA 7, HBD 1, PSA 82.57, QED 0.84
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: KSLZSPRUTHUAOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.82, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: OHMQYISSTLMOIO-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 287.28, ALogP 2.91, HBA 6, HBD 1, PSA 94.36, QED 0.52
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc(C(=O)OC)c1
InChIKey: MULFGDMOALMTRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.49, ALogP 1.48, HBA 9, HBD 2, PSA 137.26, QED 0.5
Compound (SMILES): CC(C)c1nc(SCC(=O)N2c3ccccc3CC2C)c2ccccc2n1
InChIKey: PHSBPVWYMAHSKV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.51, ALogP 4.82, HBA 4, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)NC1CCCCC1
InChIKey: LIBKCWSTNJMFGU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.44, ALogP 3.77, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1
InChIKey: MGYSLLZLRSVTRM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.42, ALogP 4.87, HBA 4, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIKey: PNBOSZDDTHKWTR-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 459.62, ALogP 3.42, HBA 5, HBD 2, PSA 84.99, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCOCC1)cn2C
InChIKey: CTLQZRNHNRXBCB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.49, ALogP 1.04, HBA 6, HBD 0, PSA 88.92, QED 0.74
Compound (SMILES): COc1cccc(N(CC(=O)NC(C)c2ccccc2)S(C)(=O)=O)c1
InChIKey: YWXSPFLPHPVAFS-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 362.45, ALogP 2.34, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIKey: XPWUYJILDDUVCB-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 445.47, ALogP 2.34, HBA 6, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(CCO)O2
InChIKey: NEFOQLNXMTWVSO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.32, ALogP 0.56, HBA 5, HBD 2, PSA 92.7, QED 0.84
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: CVVQRUZSFXKRTD-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 450.5, ALogP 3.6, HBA 10, HBD 1, PSA 111.56, QED 0.43
Compound (SMILES): COc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1
InChIKey: LDWXODIFUNKRCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.31, ALogP 2.35, HBA 8, HBD 2, PSA 115.1, QED 0.62
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)NN=C3CCN(C)CC3)cc2)S(C)(=O)=O)cc1C
InChIKey: FTOUXAIXDSRQEX-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 442.59, ALogP 3.08, HBA 5, HBD 1, PSA 82.08, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1F)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: NQBLZLARRROOLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 3.41, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1.[Br-]
InChIKey: XGPFBRJDZGGMMP-UHFFFAOYSA-M
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 311.43, ALogP 2.9, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): COC(=O)c1sc2nc(N)c(C#N)cc2c1N
InChIKey: RFKNSEKFYDLWHZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.27, ALogP 1.12, HBA 7, HBD 2, PSA 115.02, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1
InChIKey: QHDXXCCWUXBCLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 4.02, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1
InChIKey: IAERJVIDIQYXIU-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 380.28, ALogP 3.03, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): CCOc1c(C)cnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIKey: BNXUSGRSDYZBQJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.81, ALogP 2.5, HBA 6, HBD 0, PSA 66.12, QED 0.72
Compound (SMILES): COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: MZSOJYOJJGGDCM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.34, ALogP 4.03, HBA 6, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): COc1cc(CN(C(S)=NCC(=O)NC2CC2)C2CCCC2)cc(OC)c1OC
InChIKey: ZNJMKBIJENBETE-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 421.56, ALogP 3.02, HBA 5, HBD 2, PSA 72.39, QED 0.36
Compound (SMILES): COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1Br
InChIKey: BJANFMIYLXRNKQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.27, ALogP 4.89, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21
InChIKey: BOPYVRQHUDEGFS-GHXNOFRVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.21, ALogP 4.03, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1nn(C(C)C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-]
InChIKey: LNYQUYPXZBOLJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.44, ALogP 3.42, HBA 7, HBD 1, PSA 113.85, QED 0.65
Compound (SMILES): Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O
InChIKey: BKTMRSFNWPHMAS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.7, ALogP 2.29, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): N#CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: ONUJPEAZCIPIPJ-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 385.45, ALogP 2.03, HBA 5, HBD 1, PSA 99.5, QED 0.85
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: YJTSVFGQLIKLGN-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 397.87, ALogP 5.51, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: AZNCPCJYSLBFHV-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.41, ALogP 2.92, HBA 4, HBD 1, PSA 66.48, QED 0.9