lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: GSQDMDBIOFOYCV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479, ALogP 3.71, HBA 6, HBD 0, PSA 76.15, QED 0.59
Compound (SMILES): COCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: LRCQIDJZXPEJHC-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 406.4, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1
InChIKey: OCZINAYPWILKDM-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 287.31, ALogP 2.2, HBA 4, HBD 1, PSA 68.54, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OBFCUFFATXTFJZ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 436.77, ALogP 6.31, HBA 4, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(OCC)cc3)c2n1
InChIKey: PUQTXJRFLBMLCT-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 423.54, ALogP 3.97, HBA 10, HBD 1, PSA 86.47, QED 0.26
Compound (SMILES): Oc1c2nc3cccc(Cl)c3c-2ncn1CC1CCCO1
InChIKey: HTFKAOYKDGWTPA-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 303.75, ALogP 3.07, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): CC1(C)NC(=O)N(CC(O)CN2CCCC2)C1=O
InChIKey: WIVARDLUAQIXCF-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 255.32, ALogP -0.23, HBA 4, HBD 2, PSA 72.88, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: FTYSSBZRUMYQPR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.49, ALogP 2.66, HBA 5, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): CCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1
InChIKey: KOQHXILHSKRJPP-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 327.43, ALogP 3.38, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CC(CO)Nc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: PFXIAXZFHKORFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.53, ALogP 4.27, HBA 6, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): O=C(O)Cc1ccc2ocnc2c1
InChIKey: MQSRDBFTKHVMKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 177.16, ALogP 1.45, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CC(c1ccccc1)c1nnc(N)s1
InChIKey: KFYSQDMAJLTMTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 205.29, ALogP 2.27, HBA 4, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CCC(C(=O)N5CCCC5)CC4)CC3)[C@@H]1C2
InChIKey: ZACYXJAVDGNVPY-GMAHTHKFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.62, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CC(c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cccnc1
InChIKey: JWONNKIJANQQNA-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 376.51, ALogP 4.34, HBA 6, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1cccs1
InChIKey: XQLYGFBPEWLSOX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.38, ALogP 2.25, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: ZMOSWAJVROEKEP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.62, ALogP 2.89, HBA 5, HBD 0, PSA 78, QED 0.63
Compound (SMILES): CC1c2ccsc2CCN1S(=O)(=O)c1ccccc1
InChIKey: AVCBHQIZGYKEFO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.41, ALogP 3.06, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCCN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21
InChIKey: WDZJTYHGYYRFOK-QBFSEMIESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.3, ALogP 1.6, HBA 3, HBD 1, PSA 87.19, QED 0.66
Compound (SMILES): Cc1ccc(CNc2nnnn2C)cc1
InChIKey: WCARBSLNCLPPDR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 203.25, ALogP 1.13, HBA 5, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): Cc1ccc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc12
InChIKey: LUGYHQZSOGLUOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.45, ALogP 4.18, HBA 6, HBD 1, PSA 84.24, QED 0.67
Compound (SMILES): CC(=O)c1ccccc1OCCOCCOc1ccccc1C(C)=O
InChIKey: WUOUMLJRYWOWRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.39, ALogP 3.57, HBA 5, HBD 0, PSA 61.83, QED 0.49
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1
InChIKey: RKVRCBXXSAYIQJ-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 437.57, ALogP 3.93, HBA 6, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4Cl)C3)no2)cc1C
InChIKey: RIIVFFAFGCJNKW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.9, ALogP 5.15, HBA 4, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): CCc1cc2c(O)c(-c3ccon3)c(=N)oc2cc1OC
InChIKey: XCHXPEYJZPYNRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.29, ALogP 2.84, HBA 6, HBD 2, PSA 92.48, QED 0.77
Compound (SMILES): Cc1ccc(CC(=O)N(Cc2ccccc2)c2ccccn2)cc1
InChIKey: RAWBOVYRTDSPNA-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 316.4, ALogP 4.17, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)O/N=C(\N)c1ccccc1
InChIKey: PJFWWQXLEUCIJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.3, ALogP 2.56, HBA 4, HBD 2, PSA 85.94, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIKey: STORRZSGMWBHCX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.47, ALogP 2.77, HBA 5, HBD 1, PSA 82.86, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1
InChIKey: DBJVVSPHRLZCQB-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 343.41, ALogP 0.02, HBA 5, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): CC(C)C(CO)NC(=O)CC(=O)NC(CO)C(C)C
InChIKey: VRIBIWUAFKVNNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.36, ALogP -0.36, HBA 4, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1
InChIKey: MPHATOFYQKMUQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.68, ALogP 4.5, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: RCNUPZGEQGVAFY-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 307.4, ALogP 3, HBA 7, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1
InChIKey: NFJXWYGQIXEEEV-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 409.6, ALogP 2.86, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCCC2
InChIKey: FODGBSYCLZGMFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.49, ALogP 3.34, HBA 6, HBD 3, PSA 114.73, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C(C)C)o2)cc1
InChIKey: FZOJNUBEYMRXKD-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 261.28, ALogP 2.34, HBA 5, HBD 1, PSA 77.25, QED 0.91
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1
InChIKey: GRSLGUOGJIFECH-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 438.45, ALogP 3.72, HBA 5, HBD 0, PSA 97.59, QED 0.52
Compound (SMILES): CCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIKey: FZNRXKSYLWODHV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.43, ALogP 3.1, HBA 6, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): COc1ccc(OCCNC(=O)Nc2cc(F)c(F)cc2Cl)cc1
InChIKey: HRYPYIBWZIGGKY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.76, ALogP 3.83, HBA 3, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3nnc(C(C)C)s3)C2)n1
InChIKey: CQGJRHSZACEFJC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.49, ALogP 2.92, HBA 7, HBD 1, PSA 83.9, QED 0.9
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIKey: LHISWDYZGPOHRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.51, ALogP -0.06, HBA 7, HBD 2, PSA 122.63, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)nc(C)c3c2C)cc1
InChIKey: LCAULUXSNXNUIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.94, ALogP 3.52, HBA 6, HBD 1, PSA 81.81, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)COC(C)=O)cc1OC
InChIKey: SGFWBMFGIMGHFX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.25, ALogP 1.21, HBA 5, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ROEMTLQTMPDWON-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 427.32, ALogP 3.15, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: FOBVSAMPFBXORL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.47, ALogP 5.95, HBA 5, HBD 1, PSA 85.13, QED 0.32
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: AXTNFJDCHUHUNI-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 366.44, ALogP 1.91, HBA 5, HBD 2, PSA 97.64, QED 0.71
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)N3CCCC(CO)(Cc4ccccc4C)C3)c2c1
InChIKey: YATZTWOWFFCOKR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.54, ALogP 4.62, HBA 3, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CC2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: YDIZVMJXLOHKNT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 425.47, ALogP 2.92, HBA 6, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: FCIKRWIZHRTQND-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.88, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1
InChIKey: VSSXYKOMQZSOET-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 416.48, ALogP 3.09, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(O)nc1
InChIKey: MNPYYXGQJKEOLA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.25, ALogP 2.74, HBA 3, HBD 2, PSA 62.22, QED 0.92
Compound (SMILES): O=C(Oc1ccccc1/C=C\C(=O)c1cc2ccccc2o1)c1cccc(F)c1
InChIKey: BQRQCGRSMWJIPH-SEYXRHQNSA-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 386.38, ALogP 5.69, HBA 4, HBD 0, PSA 56.51, QED 0.19
Compound (SMILES): O=C(Nc1ccc2sccc2c1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: XZWDBGMLYUZIJI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.4, ALogP 3.81, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C
InChIKey: PJZBEMKNXODCIJ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 348.42, ALogP 3.42, HBA 5, HBD 2, PSA 92.43, QED 0.78
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)o1
InChIKey: JFXOQKWLNUYLML-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.44, HBA 2, HBD 2, PSA 58.03, QED 0.71
Compound (SMILES): CCCOc1ccc(C(=O)C(CCC(CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1.Cl
InChIKey: MFKLIPXMBOATPW-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 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.25
Compound (SMILES): CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1cccs1
InChIKey: GMXUNYDBJFTWLY-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 451.6, ALogP 5.7, HBA 9, HBD 1, PSA 76.72, QED 0.33
Compound (SMILES): CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: OLWYVNNSBYTRDY-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 490.6, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.46
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCOCC1
InChIKey: BGGXVHQPLRQNGN-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 361.27, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: SGGQBTHMXMJMPS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.51, ALogP 3.92, HBA 6, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CCc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIKey: VMAAWDMGOBNESG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.47, ALogP 3.75, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CSc1ccccc1C(=O)NC1CCCCCC1
InChIKey: QGVDIKUAQQEFSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.41, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): c1cnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)nc1
InChIKey: QIZBPKZQRGXDOX-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 332.37, ALogP 2.49, HBA 7, HBD 0, PSA 71.18, QED 0.56
Compound (SMILES): COCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: RRJODFCHIFKOIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.83, ALogP 0.86, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2)nc1
InChIKey: MEVJYUGVHNDINE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC1
InChIKey: WDOHOJKRMUSCNW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.51, ALogP 2.08, HBA 7, HBD 0, PSA 82.13, QED 0.46
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: GLCQZECQBOOIHZ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 322.41, ALogP 1.75, HBA 4, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Br)cc1
InChIKey: AJPALZYAKSQXKU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.35, ALogP 6.3, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S)n2CC
InChIKey: FBRKJRIPNIJZRZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.45, ALogP 2.38, HBA 5, HBD 1, PSA 55.2, QED 0.86
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)cc1
InChIKey: STGROPKKZNMECS-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 552.74, ALogP 4.28, HBA 7, HBD 1, PSA 102.01, QED 0.34
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(NN)c([N+](=O)[O-])c1
InChIKey: OVNOHJNMSCYNTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 2.67, HBA 6, HBD 2, PSA 102.67, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccccc1-c1ccccc1
InChIKey: SHPWUGQGFDDBRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.23, ALogP 5.37, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1
InChIKey: DBEPZYVVPBSYJU-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 372.43, ALogP 4.13, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC1CC1
InChIKey: INWUDZDVPWOYCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.53, ALogP 3.58, HBA 8, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCCC1
InChIKey: KZRSOOWCZWWTHH-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 301.41, ALogP 3.53, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N
InChIKey: GDTOXWMNUZDSTB-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 336.44, ALogP 2.61, HBA 7, HBD 1, PSA 90.35, QED 0.78
Compound (SMILES): O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1
InChIKey: WROCSSQNONYXNL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.44, ALogP 0.86, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: YTRFUPJVVWKJTJ-FOWTUZBSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.95, ALogP 3.1, HBA 4, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1
InChIKey: XUJGSTGUEQKYAR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.53, ALogP 1.75, HBA 6, HBD 3, PSA 130.67, QED 0.53
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)C(O)(C(F)(F)F)C1
InChIKey: MUDROFVVGAGUDR-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 459.27, ALogP 3.78, HBA 5, HBD 1, PSA 70.72, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(c3ncccn3)C2)c1
InChIKey: CGDRCLPXYJRZTR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.45, ALogP 3.13, HBA 6, HBD 1, PSA 76.58, QED 0.81
Compound (SMILES): CCCC(C)C(=O)Nc1ccccc1C(=O)OCC
InChIKey: JXNQMDUNQDCBCI-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 263.34, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1Cl
InChIKey: RLMQKDXUHVOHKL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.88, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): O=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1
InChIKey: DHYQCHGTXGSQDV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.8, ALogP 2.03, HBA 4, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)o1
InChIKey: HQWYHBHMCRFREK-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 331.72, ALogP 4.4, HBA 6, HBD 0, PSA 91.29, QED 0.52
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: HIFDOUATSGPYEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.73, HBA 4, HBD 3, PSA 104.05, QED 0.27
Compound (SMILES): O=C(NCCN1CCOCC1)N1CCOCC1
InChIKey: NMVRPBFYPAKQGT-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 243.31, ALogP -0.64, HBA 4, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
InChIKey: LMQKQGLMOSZHOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.45, ALogP 2.68, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NNC(=O)CC(C)C
InChIKey: PBSKQKQLZQJZLD-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 315.83, ALogP 2.93, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1
InChIKey: RSIPIXGIMAPQGQ-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 366.3, ALogP 1.7, HBA 7, HBD 0, PSA 79.77, QED 0.69
Compound (SMILES): Cc1ccc(CN(C)C(=O)CC2C(=O)NCCN2CC2CCCCC2)cc1
InChIKey: ROWWPINCJYOEBL-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 371.53, ALogP 2.72, HBA 3, HBD 1, PSA 52.65, QED 0.84