lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1
InChIKey: GTJHYSSQPIRAOL-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 453.55, ALogP 4.88, HBA 5, HBD 2, PSA 87.22, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccn1
InChIKey: PIBAUNUWYKCFCJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.25, ALogP 1.06, HBA 5, HBD 2, PSA 114.23, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccccc2O)cc1C
InChIKey: QTNKRWCDQJFLDI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.45, ALogP 4.24, HBA 4, HBD 2, PSA 65.71, QED 0.66
Compound (SMILES): Cc1ccccc1-n1nc(CSc2nc3ccccc3[nH]2)c(-c2ccccc2)c1N
InChIKey: VMERFPYAXUQMTP-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 411.53, ALogP 5.6, HBA 5, HBD 2, PSA 72.52, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cccc(O)c2)c1
InChIKey: KCTMRTNTEAGLQH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.38, ALogP 2.95, HBA 7, HBD 2, PSA 69.4, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3c[nH]nc3-c3ccc(F)cc3)nc2c1
InChIKey: VKFNKSVMQQGUMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.37, ALogP 4.46, HBA 3, HBD 2, PSA 81.15, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2nnn(C(C)(C)C(=O)OC)n2)cc1
InChIKey: JXJOUYQWFSEAKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 2.43, HBA 7, HBD 0, PSA 79.13, QED 0.58
Compound (SMILES): O=c1cc(O)oc2c1c(=O)n(Cc1ccccc1)c1ccccc21
InChIKey: OUQLVFIVQQFUGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.32, ALogP 2.86, HBA 5, HBD 1, PSA 72.44, QED 0.58
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1
InChIKey: PAOUUKZJSKITKI-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 407.46, ALogP 3.1, HBA 7, HBD 1, PSA 106.32, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)C1
InChIKey: XANGKDMIEYFXDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.31, ALogP 2.43, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(C)Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: MLDVKCPDKYABTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.55, ALogP 5.49, HBA 7, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCN1CCOCC1
InChIKey: ZKRCXONODYGOCX-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 406.87, ALogP 1.76, HBA 6, HBD 1, PSA 81.01, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1F
InChIKey: QCTGCIDFJKQFBR-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 440.48, ALogP 2.49, HBA 8, HBD 1, PSA 93.88, QED 0.65
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cncc(Br)c3)cc2s1
InChIKey: MALHKRCDHFAKIM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.23, ALogP 4.01, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1
InChIKey: MEILGWPIBGMJPS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.42, ALogP 1.91, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1cccc2sc(NNC(=O)COc3ccccc3)nc12
InChIKey: LHBSCBCREBVNES-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.38, ALogP 2.83, HBA 6, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)cc1
InChIKey: QOZRKGQBAWMURF-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 538.46, ALogP 0.63, HBA 8, HBD 4, PSA 172.12, QED 0.36
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C)C(=O)C2C)cc1
InChIKey: SWKRJJOJZRLTHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.1, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): Cc1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)c(C)c1.Cl
InChIKey: VJBWTFVQWFLSPB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.51, ALogP 4, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: KVNONDCPTRPNHC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.36, ALogP 2.83, HBA 6, HBD 0, PSA 92.76, QED 0.61
Compound (SMILES): O=C(NNC(=S)NC1CC2C=CC1C2)c1cccnc1
InChIKey: ASJKZPIBOOENIN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.38, ALogP 1.16, HBA 3, HBD 3, PSA 66.05, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC
InChIKey: LRNREMGFJGZAAJ-GQCTYLIASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 81870 nM (pChEMBL 4.090000152587891)
Descriptors: MW 421.43, ALogP 2.01, HBA 7, HBD 2, PSA 120.39, QED 0.62
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)N1CCOCC1
InChIKey: JERNHJKJBJXLTA-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 471.51, ALogP 3.45, HBA 7, HBD 1, PSA 89.99, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: VLVNIEMXROQTEB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 3.84, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): O=C(CCC1CCCCC1)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: UEGKLNOVLUIYRH-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 344.46, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(C)CS4)C1
InChIKey: UCDNGUQDFXXAKX-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 364.45, ALogP 2.3, HBA 8, HBD 0, PSA 76.79, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)N(C)C2=O)cc1
InChIKey: CMNJPCSSBYHLND-FLIBITNWSA-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 262.33, ALogP 2.23, HBA 4, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): COC(=O)C1CC(c2c(OC)cc(OC)cc2OC)=NO1
InChIKey: SZFKFHYAEBFTGL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.29, ALogP 1.38, HBA 7, HBD 0, PSA 75.58, QED 0.76
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)cc1OCC
InChIKey: JEKGBAYDTURXDT-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.53, ALogP 2.73, HBA 8, HBD 1, PSA 102.74, QED 0.68
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1cccs1
InChIKey: IJDVDZUKMOBGCV-XFXZXTDPSA-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 286.38, ALogP 3.83, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1
InChIKey: AFRWEHUTHUXESS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.44, ALogP 4.93, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UBXZPCDOLKKVLX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.16, ALogP 3.41, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: BHKRBHTUSIAVQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.54, ALogP 3.8, HBA 6, HBD 1, PSA 88.08, QED 0.65
Compound (SMILES): Cc1ccccc1OCCSc1nc2[nH]cnc(N)c-2n1
InChIKey: ZXMREGFWENQWEG-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 301.38, ALogP 2.37, HBA 6, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1-n1nnnc1-c1cccs1
InChIKey: GYALLDBEEZAHIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.75, ALogP 3.35, HBA 5, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): O=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: UYBXSKMNTSZFBK-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 420.56, ALogP 4.77, HBA 6, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1
InChIKey: DKZGPHFQDHQFEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 3.98, HBA 5, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): CCC(C)NC(=O)CC1Oc2ccc(Cl)cc2NC1=O
InChIKey: ALLCIIXIVDNGDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.75, ALogP 2.34, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: JGTYCXDKDNRQQD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): Cc1cc(C)n(-c2cccc(CN3CCC(CO)(Cc4ccccc4)CC3)c2)n1
InChIKey: RIGVEZUIPUYJNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 389.54, ALogP 4.31, HBA 4, HBD 1, PSA 41.29, QED 0.68
Compound (SMILES): CN(c1c(C#N)c(C(F)(F)F)nn1C)N(S(C)(=O)=O)S(C)(=O)=O
InChIKey: CLLDNUCNJOQACV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP -0.12, HBA 8, HBD 0, PSA 116.37, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: BWHIYSHELXNBAM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 481.96, ALogP 5.26, HBA 5, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): Cc1cc(C)n(C(=O)CNc2ccc(C)c(C)c2)n1
InChIKey: MSCOQUBCKMDACL-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 257.34, ALogP 2.87, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)c1
InChIKey: BOSQPBFTYGFYOJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.98, ALogP 1.53, HBA 7, HBD 1, PSA 113.09, QED 0.62
Compound (SMILES): COC(C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccccc1
InChIKey: FWAILVCGWZFBNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.52, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: APLLZXGLKNZHCC-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 369.38, ALogP 3.52, HBA 5, HBD 1, PSA 76.61, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCOCC2)cc1
InChIKey: BHSYRDPQKSEGKF-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 350.44, ALogP 1.94, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): Cc1cc(C)c2ccc(C(=O)O)nc2c1O
InChIKey: HNQUASTWMINBKK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.22, ALogP 2.26, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CC(C)N(C(=O)CSc1nnc(NC(=O)C2CCC2)s1)C(C)C
InChIKey: FKBTUCHGJSIEDT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.52, ALogP 3.01, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2c1
InChIKey: ZGFQDRYLAABYHQ-BHBBQXGTSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.52, ALogP 2.65, HBA 6, HBD 2, PSA 114.21, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1
InChIKey: QHQSRZNZEVODOK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11453.82 nM (pChEMBL 4.940000057220459)
Descriptors: MW 485.4, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1.O=C(O)C(=O)O
InChIKey: PSRUQYPYODATPN-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 325.48, ALogP 5, HBA 3, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIKey: ZKKJIQYWHTXKBL-HOCLYGCPSA-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 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C(C)C)cc2)n2ncnc2N1
InChIKey: FLWRSRIBFREAKX-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 374.45, ALogP 3.72, HBA 6, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccco1
InChIKey: KZRFYDDZBJWANZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.42, ALogP 2.11, HBA 7, HBD 2, PSA 102.05, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccco1
InChIKey: WFUBAYXJYQFSTI-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 310.31, ALogP 3.05, HBA 4, HBD 2, PSA 84.48, QED 0.76
Compound (SMILES): CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOCC
InChIKey: TYROICXAOZKXBE-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 376.45, ALogP 3.07, HBA 5, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIKey: NTBLKUKQLAUQNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 3.53, HBA 6, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(C)=O
InChIKey: LUKBUDINODKYDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.24, ALogP 0.97, HBA 5, HBD 1, PSA 81.7, QED 0.81
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XLUWHNQITVGYSZ-LKTVYLICSA-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 590.38, ALogP -0.32, HBA 8, HBD 5, PSA 208.78, QED 0.13
Compound (SMILES): CC(C(=O)Nc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: PSIJBKMRCGEQPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.18, ALogP 4.1, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCNc1ccc(C(=O)OCC(=O)NCc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIKey: DELIWSZKXUKAJS-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 371.39, ALogP 2.81, HBA 6, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1NS(=O)(=O)c1ccccc1
InChIKey: NQMNTDNUBVEXTO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.43, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C
InChIKey: XWIPVXKVUIBREP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.46, ALogP 2.81, HBA 6, HBD 1, PSA 89.87, QED 0.74
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1
InChIKey: RTADTGIQDLNUBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.49, ALogP 4.06, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)C4CCCN4C3=O)CC2)cc1.Cl
InChIKey: BXWZIKQNPHANGE-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 356.47, ALogP 1.93, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: AGHAXTODSIUYPP-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 4.06, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CCN1CCc2c(OCC(=O)N3CCc4ccccc43)cccc2C1=O
InChIKey: RDBNKGCRXVIOIE-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 350.42, ALogP 2.67, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1
InChIKey: USKZGRBTMDFZQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.55, ALogP 3.59, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: JSSGXDIRXUDNIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.47, ALogP 4.62, HBA 7, HBD 1, PSA 102.53, QED 0.34
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CC2)sc(C)c1CC
InChIKey: ITAXHIZUICLTJO-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 281.38, ALogP 3.14, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CNC(=O)NC1CCCCc2sccc21
InChIKey: TWPOAFLPJUPQNQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 224.33, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CCCn1c(NC(=O)c2ccccc2Br)nc2ccccc21
InChIKey: ONLFXGPJDNCLEY-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 358.24, ALogP 4.46, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5cccs5)CC4)nnc(C)c3c2C)cc1
InChIKey: QCTRURXPFSAKNG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 474.63, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): c1ccc(-c2onc3cc4c(cc23)OCCO4)cc1
InChIKey: YOYOMTNVZRVGIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 3.27, HBA 4, HBD 0, PSA 44.49, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCc1cccnc1
InChIKey: VKJHGIKWHPJVEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.86, ALogP 3.5, HBA 5, HBD 2, PSA 80.05, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: NZOJWVJZJBDPDD-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 481.62, ALogP 4.07, HBA 5, HBD 1, PSA 90.81, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(c2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1
InChIKey: CKPMXYDWQDTIMS-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 428.49, ALogP 0.9, HBA 8, HBD 0, PSA 82.63, QED 0.65
Compound (SMILES): Cc1csc(N=C(S)Nc2cccc(Cl)c2)n1
InChIKey: BNYMXHNGRALRBV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.81, ALogP 4.13, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIKey: MHZNQBRIUOEGKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.37, ALogP 2.32, HBA 5, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: OYXSOYGYIILAEU-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 467.57, ALogP 4.45, HBA 6, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: BVNNWIRVMLGTIF-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 231.29, ALogP 3.02, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIKey: DZIQEWMANOUYBJ-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 412.47, ALogP 3.16, HBA 6, HBD 2, PSA 110.28, QED 0.64
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1
InChIKey: OXTOCLMDIBMDEE-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 451.44, ALogP 3.22, HBA 9, HBD 2, PSA 143.32, QED 0.43
Compound (SMILES): C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIKey: CZOLJBGGHSKWDH-IFYUAAHUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.93, ALogP 3.12, HBA 5, HBD 2, PSA 114.09, QED 0.66
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)no1
InChIKey: FDYWWOBXWBUXPF-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.36, ALogP 4.64, HBA 5, HBD 1, PSA 75.44, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)CCOc2ccccc2OC)c(C(=O)OCC)c1C
InChIKey: MJMJZWPFBVYPGA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.46, ALogP 3.2, HBA 8, HBD 1, PSA 113.15, QED 0.42
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: WGGRYYCRIFYASW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 2.92, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): CN(C(=O)COc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccccc1
InChIKey: FMWGSZQUFNQLNF-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 408.51, ALogP 4.37, HBA 7, HBD 0, PSA 68.21, QED 0.47
Compound (SMILES): Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: NCPVUYUPILLWDP-MOSHPQCFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccccc1
InChIKey: WDSAHMAJBMQCJA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 4.19, HBA 6, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): Cc1cc(C)c2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1
InChIKey: OWNSUCFKXCIRGE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.42, ALogP 2.05, HBA 4, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIKey: HNYHIIOCCVTTND-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.42, ALogP 3.27, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): COc1ccc(C2NCc3ccc4c(c3-n3cccc32)OCO4)cc1OC.Cl
InChIKey: YCJIETCVSUYZHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.4, ALogP 3.42, HBA 6, HBD 1, PSA 53.88, QED 0.77
Compound (SMILES): COC(=O)OCC12CCC(O1)C1(C)C(=O)OCC21
InChIKey: IFAZIEWKNBBMEJ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 256.25, ALogP 0.88, HBA 6, HBD 0, PSA 71.06, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C
InChIKey: KHLUOAZWYONYCR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.34, ALogP 1.62, HBA 7, HBD 1, PSA 87.85, QED 0.63