lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccoc1
InChIKey: ADNOXOWDUJCUFH-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 244.28, ALogP 1.5, HBA 6, HBD 2, PSA 112.76, QED 0.77
Compound (SMILES): CC(C)CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: DEQFJWBVUSTABV-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 455.97, ALogP 4.8, HBA 5, HBD 0, PSA 82.83, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)COc2ccc(Br)c(C)c2)cc1
InChIKey: QDKZPISAWPVKRB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.24, ALogP 3.46, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2c(c1)OCCO2
InChIKey: DTTQMQQILNEQGU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.33, ALogP 2.01, HBA 7, HBD 2, PSA 104.29, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(CC)cc4cc3c2N)n1
InChIKey: SSHBTZCBVINOGE-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 440.55, ALogP 4.41, HBA 8, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): CCOC(=O)C(O)(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIKey: AHODXFKPPXPQFH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.24, ALogP 4.58, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)C4CC=CCC4C3=O)c2)cc1
InChIKey: SAQYHYDGWUNSKJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.45, ALogP 3.22, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): CN(C)C=O.COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)cc1OC
InChIKey: VBKNKUSVFLXBLT-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 557.56
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1
InChIKey: PMOHVCODQMBSET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.94, ALogP 4.06, HBA 6, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)o2)[nH]n1
InChIKey: YFKITICHACVSCW-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 220.23, ALogP 2.15, HBA 4, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN2CCOCC2)C1
InChIKey: ZSNQFQRLXCCVTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.01, ALogP 3.35, HBA 6, HBD 1, PSA 70.84, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1
InChIKey: WQAZNGLIPOALII-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 422.51, ALogP 4.61, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HKCZDSHBGUXNBU-CSKARUKUSA-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 503.34, ALogP 2.69, HBA 7, HBD 2, PSA 127.49, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1
InChIKey: AYVHUIZWFJEDAP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.39, ALogP -0.11, HBA 9, HBD 2, PSA 103.31, QED 0.64
Compound (SMILES): COc1cc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)cc(OC)c1OC
InChIKey: HBALOEWXHYLEGB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.46, ALogP 2.83, HBA 7, HBD 0, PSA 75.05, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIKey: URPJLLVJNZUCGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.29, ALogP 2.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)cc1C
InChIKey: VODXKJKKCBKBGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.42, ALogP 2.1, HBA 8, HBD 3, PSA 133.39, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: ZPMPGEUQCXJLFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8901 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.86, ALogP 3.95, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CCCSCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: KBQXHUZRAKXAKM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.66, ALogP 2.48, HBA 6, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F
InChIKey: GWGZSZZODNGGOD-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 393.15, ALogP 4.2, HBA 4, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2cnccn2)CC1
InChIKey: KUQZFRWOLWTNRV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.83, ALogP 2.8, HBA 7, HBD 0, PSA 84.59, QED 0.63
Compound (SMILES): OC1CCC2Cc3ccccc3N=C12
InChIKey: MIZSFZKQXWERSO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 187.24, ALogP 2.09, HBA 2, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): COn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: XXGZDOJYJXZHSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.81, ALogP 3.4, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): COc1ccccc1CN(C)S(=O)(=O)c1cccs1
InChIKey: KQZSOCBYRLYVQR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.4, ALogP 2.58, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2ccc(Br)cc12
InChIKey: MZQKXQINKSMDCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.18, ALogP 3.74, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): Cc1cc2nc(/C(C#N)=C/c3ccncc3)[nH]c2cc1C
InChIKey: XUPIUNPCYNIZCO-NTEUORMPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.33, ALogP 3.64, HBA 3, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): Cc1cc(C)c(C#N)c(Sc2nnnn2-c2ccccc2)n1
InChIKey: RSKBCKOKIWYWIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.37, ALogP 2.7, HBA 7, HBD 0, PSA 80.28, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)CC1
InChIKey: DECOKUQXIVJHPY-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 436.97, ALogP 2.72, HBA 4, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NC(CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIKey: VBVIBYBKRFPTCY-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 467.38, ALogP 3.89, HBA 7, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1Sc1ccccc1
InChIKey: RVZKUFCFLFHTLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 5.38, HBA 6, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1
InChIKey: CFTLKZILZQDYBW-VAWYXSNFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 2.54, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): C=CCOc1c(Br)cc(CNn2c(C)nnc2S)cc1OC
InChIKey: YZUNHBTYKQYPDZ-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 385.29, ALogP 2.95, HBA 7, HBD 2, PSA 61.2, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c1ccccc1n2C
InChIKey: AVNDNAMWRXRLEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.26, ALogP 3.34, HBA 2, HBD 0, PSA 14.16, QED 0.6
Compound (SMILES): CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1
InChIKey: XWFUUIKRNQMEEN-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.2, ALogP 2.9, HBA 6, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)CCCC1=O
InChIKey: KFPPDXOQNIMFNZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.45, ALogP 3.98, HBA 3, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccnc2)nc1C
InChIKey: DVHPZOZQUSOLFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 291.33, ALogP 2.28, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1
InChIKey: RZCXDEKMQAPMTE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.41, ALogP 3.38, HBA 4, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1
InChIKey: KOXWYBLNMQWLQU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.38, ALogP 2.7, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1ccc2[nH]c(SCc3cnc(C)nc3N)nc2c1
InChIKey: SRQBGSJZYYQRJP-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 301.38, ALogP 2.54, HBA 6, HBD 2, PSA 89.71, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1
InChIKey: HFYCAENNEUKTHZ-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 337.45, ALogP 4.52, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1
InChIKey: INNRMBNSKIJUSH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.52, ALogP 6.95, HBA 4, HBD 1, PSA 42.74, QED 0.34
Compound (SMILES): Cc1cc(NCc2ccccn2)nc2ccccc12
InChIKey: CYWMVKCCPHPHSE-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 249.32, ALogP 3.55, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIKey: XPDLNVHFUOPIFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.39, ALogP 3, HBA 6, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1c(F)cccc1F
InChIKey: ITMHXJYFEVLKII-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.27, ALogP 2.77, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CNCC/C=C\c1cccnc1
InChIKey: JUOSGGQXEBBCJB-DJWKRKHSSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)n(C2CC(C)(C)NC(C)(C)C2)c2nc3ccccc3nc12
InChIKey: MHECXTVMJIIFES-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 3.83, HBA 7, HBD 2, PSA 95.06, QED 0.65
Compound (SMILES): CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey: DWTTZBARDOXEAM-TYZXPVIJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.4, ALogP 3.29, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)N[C@H]2CCCc3ccccc32)c1
InChIKey: IXVOSZOEBZADAK-DMDYGQEQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.41, ALogP 6.31, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1.O=C(O)C(O)C(O)C(=O)O
InChIKey: GEDOQFVTNIIKNX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc12
InChIKey: OHQQJGGBAIQLIM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.84, ALogP 5.94, HBA 5, HBD 2, PSA 79.42, QED 0.45
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1
InChIKey: YKUSHFGLWXCCAP-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 403.51, ALogP 5.09, HBA 7, HBD 2, PSA 83.82, QED 0.45
Compound (SMILES): CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: SQRWTMYJPJKDHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.41, ALogP 4.45, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1
InChIKey: VXGZAZINOZAEDL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.46, ALogP 2.48, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: ISHUXWGYAIPPPB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.39, ALogP 2.5, HBA 8, HBD 1, PSA 132.39, QED 0.4
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(N(C)C(C)=O)cc2)cc1
InChIKey: JFSLNMJMFONGOX-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 329.43, ALogP 3.71, HBA 3, HBD 2, PSA 53.93, QED 0.51
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC
InChIKey: XHVNBGGZAUNINI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.98, ALogP 4.98, HBA 7, HBD 1, PSA 90.93, QED 0.48
Compound (SMILES): O=C(NNC(=O)C1CCCCC1)C(=O)NC1CCCCC1
InChIKey: BEOGKTQAUXGMOH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.38, ALogP 1.16, HBA 3, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C#N)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: QGLPXUJEECIYGB-ZSHJDDHQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 602.63, ALogP 1.66, HBA 11, HBD 0, PSA 155.67, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21
InChIKey: YGLHSYIYLXOTMW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 552.68, ALogP 4.28, HBA 6, HBD 2, PSA 102.2, QED 0.32
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)CCl)c1
InChIKey: FKHCQUXRYRIDMR-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 273.76, ALogP 3.77, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/CCCN2C)OC1=S
InChIKey: YADMFLGOGVPZGG-LFPVQMOXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.34, ALogP 1.64, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCNCC1
InChIKey: WOCWRBCGPWPIKN-VKAVYKQESA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 327.43, ALogP 1.08, HBA 5, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: JGPXPYWVZQXYNH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 3.07, HBA 4, HBD 3, PSA 76.71, QED 0.59
Compound (SMILES): O=C1COc2ccc(C(=O)C[n+]3cccc(O)c3)cc2N1.[Cl-]
InChIKey: BQGONWWEMDHBHV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.28, ALogP 0.89, HBA 4, HBD 2, PSA 79.51, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: IFCUQTPPRUBCNR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.34, ALogP 4.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCC3CCCO3)on2)c1
InChIKey: XBHZRHGSPMQHNY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.33, ALogP 2.26, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): N#CC(c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: PSVUVGXPYNPSBD-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 381.79, ALogP 3.85, HBA 4, HBD 0, PSA 49.15, QED 0.81
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: ULWGUWGOWDXLJD-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.5, ALogP 4.49, HBA 6, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): O=C1NC(=O)C2C1C(c1ccccc1)N1C3C(=O)NC(=O)C3C(c3ccccc3)N21
InChIKey: ZGOMYWGKPKIJLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.41, ALogP 0.3, HBA 6, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: VLURKHBTSLQPKN-GRSHGNNSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.52, ALogP 2.95, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): CC(=O)c1c(NCc2ccccc2)nc(=O)n(-c2ccccc2)c1C
InChIKey: DEIVIPIPMMRDPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.39, ALogP 3.36, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: BMAHKRXMGOCFFI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 262.26, ALogP 2.96, HBA 4, HBD 1, PSA 68.9, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)CN3CCCC3=O)C2)cc1
InChIKey: REORVKMUBUDXQF-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 370.49, ALogP 3.03, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(O)cc2)cc1Cl
InChIKey: PSVBRYMCIDICCG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.9, ALogP 4.62, HBA 5, HBD 2, PSA 67.15, QED 0.66
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCO
InChIKey: IYZOBDABGSEJFT-YMXDCFFPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.87, ALogP 2.5, HBA 3, HBD 2, PSA 76.64, QED 0.7
Compound (SMILES): CCC(C)Sc1ccc(-c2nc3cnccn3c2NC2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: KRGCBBAQRVOYPZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5802 nM (pChEMBL 5.239999771118164)
Descriptors: MW 380.56, ALogP 6.03, HBA 5, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): CC(C)CC1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: KLEHPSKPKZWBSH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.33, ALogP 1.78, HBA 5, HBD 2, PSA 99.62, QED 0.76
Compound (SMILES): COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIKey: OJKNUSIODIGQSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.37, ALogP 2.74, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC2)C4C(=O)NC2CCCCC2)cc1Cl
InChIKey: NWYCWDRTRGBEAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 555.12, ALogP 3.67, HBA 5, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O
InChIKey: CBINJUNABZRPCH-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 427.51, ALogP 1.62, HBA 9, HBD 2, PSA 103.31, QED 0.59
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: KOCDEBUVJSFKKG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.43, ALogP 2.28, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1
InChIKey: MZDFMEIVBSCGMV-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 397.46, ALogP 3.37, HBA 6, HBD 2, PSA 97.39, QED 0.6
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C2(CCCCC2)NC1=O
InChIKey: OXBBAIOVUJJDDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.4, ALogP 2.95, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): Cc1cc(OC(C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: DSUHCVFNFSHVCM-GACLLYPNSA-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 491.58, ALogP 4.78, HBA 5, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): Cc1ccc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: DYXJANZWCBWYFL-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 307.33, ALogP 4.22, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: VCETXPQBXFFOCP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 3.7, HBA 5, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(CC(=O)O)C1=O
InChIKey: FTBZCZWMXKUMDB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.29, ALogP 1.01, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): COc1cc(OC)cc(-c2ncc3ccccn23)c1.O=C(O)C(=O)O
InChIKey: OVDLMWLVESDNON-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): CCCN(C(=O)CCl)C1=CCCCC1
InChIKey: HTLYURVLGGCYSW-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 215.72, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.66