lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cn(C(=O)c2cc(Cl)ccc2Cl)c2ccccc12
InChIKey: KPVGLMZQLFVHGB-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 348.19, ALogP 4.42, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1
InChIKey: VMAQFPQYDTVTKN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.44, ALogP 2.13, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): C=CCN1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1
InChIKey: YBLJJUJKZAXDPG-NSIKDUERSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.3, ALogP 2.45, HBA 4, HBD 0, PSA 53.33, QED 0.33
Compound (SMILES): COc1cc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc(OC)c1OC
InChIKey: MZRHHLLUCQDNRI-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 398.42, ALogP 3.08, HBA 6, HBD 2, PSA 99.02, QED 0.63
Compound (SMILES): COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC
InChIKey: IBLZRNICNFSBIZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 482.56, ALogP 3.64, HBA 9, HBD 1, PSA 106.78, QED 0.46
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21
InChIKey: KSIOSGQXBPYASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 3.5, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): CCCCN=C(S)NNC(=O)c1sccc1C
InChIKey: BEUOYGRJJNAAPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.41, ALogP 2.38, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: JTBYBWFOZUAKKR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.91, ALogP 3.5, HBA 8, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cn1
InChIKey: FPJDRSWEWPVOEI-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 397.46, ALogP 3.17, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)c1ccccc1
InChIKey: ACOQDERHDUSFQE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.46, ALogP 5.45, HBA 5, HBD 0, PSA 65.74, QED 0.31
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c(OC)c1
InChIKey: SMCAVNAPISGMJQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 541.63, ALogP 3.58, HBA 9, HBD 3, PSA 163.01, QED 0.37
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: GBISTPWCQUDRLG-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 422.41, ALogP 2.27, HBA 6, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1Cc1ccccc1Cl
InChIKey: HJKOPOZIRCIDTO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.78, ALogP 2.62, HBA 4, HBD 2, PSA 53.94, QED 0.76
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C1c1ccco1
InChIKey: QNXXEZXOPRSURT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OCC
InChIKey: MHXSEMFQHRBCID-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50  17730 nM (pChEMBL 4.750999927520752)
Descriptors: MW 484.41, ALogP 3.77, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1
InChIKey: NLJAWFLLLXYANI-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 435.51, ALogP 4.58, HBA 7, HBD 1, PSA 94.32, QED 0.43
Compound (SMILES): CCCCN(CC(O)COc1cccc(C)c1)CC(O)COc1cccc(C)c1
InChIKey: LGFPCLMEHARZNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.55, ALogP 3.59, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-GHRIWEEISA-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 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)NC1CCCCC1
InChIKey: WSVGLRBNXBJKLR-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 394.44, ALogP 2.63, HBA 7, HBD 2, PSA 114.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIKey: ZLYYLYIZXHSKBL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.34, ALogP 3.94, HBA 3, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1cc[nH]n1
InChIKey: MCGSHZMQQLYAGB-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 222.68, ALogP 3.2, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): COC(=O)C1(CO)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: VBDUPDGNEHPENO-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 386.43, ALogP 1.1, HBA 7, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1
InChIKey: VZFYPRHFQTXDMB-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 375.49, ALogP 2.99, HBA 4, HBD 1, PSA 71.41, QED 0.89
Compound (SMILES): O=C1CNC(=O)/C1=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IWXDFRSDUCVTJS-MNDPQUGUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.44, ALogP 1.98, HBA 4, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1C(=O)NC(NC(=O)c2cccnc2)(C(F)(F)F)C1=O
InChIKey: LKKMLLVOUOZMBY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.34, ALogP 2.38, HBA 4, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc4ccccc4c3)cs2)n1
InChIKey: QNOLKOJERUTKGY-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 324.43, ALogP 4.72, HBA 5, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2ccco2)cccc1-c1nc2cccnc2s1
InChIKey: ZAAGVDGQCYWXBF-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 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(C)cc2)csc1C
InChIKey: QESSUXRKIAMOIU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIKey: BDWXGEIHUXSMQS-CXUHLZMHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.36, ALogP 2.21, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CSc1c(C#N)sc(=S)n1-c1ccc(C)cc1
InChIKey: RVFKDYKAHKQQBR-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 278.43, ALogP 4.17, HBA 5, HBD 0, PSA 28.72, QED 0.61
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1
InChIKey: WDDHOAMFZRMENP-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 470.6, ALogP 5.2, HBA 7, HBD 1, PSA 103.14, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C3CCCC3)C2)cc1
InChIKey: BPHQSERFPMZQMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.51, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1
InChIKey: WFWNEUHFWIIRIP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.23, ALogP 4.18, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OC
InChIKey: DIXYEHIPLZUJIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 4.27, HBA 5, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: JORAVQJWLLPLMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.37, ALogP 2.51, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(C(=O)c2ccc(N3CCN(C4CC(=O)NC4=O)CC3)cc2)cc1F
InChIKey: IFUWVVUXWOFVQM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.43, ALogP 1.6, HBA 6, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): COCCNC(=O)CCCCCN1C(=O)CCC1=O
InChIKey: TZSSPGHYJZMBAL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.33, ALogP 0.46, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): N#Cc1ccccc1OCCCNC1CCCC1.O=C(O)C(=O)O
InChIKey: UFIRIGOATBOODY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.34, ALogP 2.86, HBA 3, HBD 1, PSA 45.05, QED 0.78
Compound (SMILES): O=C(CCl)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: HVEVFOOEBJVQQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.82, ALogP 4.38, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1
InChIKey: QJSFSGAMPCEHMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.45, ALogP 3.09, HBA 6, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1-2
InChIKey: XZCKNNRUYNZIHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.46, ALogP 4.47, HBA 7, HBD 0, PSA 83.95, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: PWELLBWPPUWAEG-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 376.46, ALogP 3.99, HBA 4, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)C(=O)Nc1ccccc1
InChIKey: WGUAXYIROGEPDF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.3, ALogP 1.79, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1)N1CCCC1
InChIKey: FFFHGGYOXGSGFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 3.34, HBA 4, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Cl
InChIKey: JNCVAFQPLXBCAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.93, ALogP 3.07, HBA 5, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): Fc1cccc(C[n+]2csc3ccccc32)c1.[Br-]
InChIKey: CLRHRFCHALIUMA-UHFFFAOYSA-M
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 244.31, ALogP 3.38, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Sc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIKey: OKSOWFQPGOPKAK-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 288.42, ALogP 2.6, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1
InChIKey: YCXHTJUDKURKBK-UXHICEINSA-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 446.53, ALogP 3.72, HBA 5, HBD 3, PSA 121.8, QED 0.57
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QFOHGRXAODPOFZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.53, ALogP 4.49, HBA 3, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)n(-c5ccc(C)cc5)nnc4c23)cc1
InChIKey: KUEXSLHIHIPCNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.53, ALogP 4.89, HBA 8, HBD 0, PSA 86.97, QED 0.36
Compound (SMILES): CN(C)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIKey: DLQQZLHDSORQJZ-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.3, ALogP 2.09, HBA 1, HBD 0, PSA 7.12, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])c1
InChIKey: HKOTVZBWCLUWGR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.26, ALogP 2.23, HBA 7, HBD 1, PSA 111.79, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: YFHMPUFRVPAYFT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.41, ALogP 3.39, HBA 5, HBD 1, PSA 77.77, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N2CCOCC2)cc1
InChIKey: XKDNHVAMIGMOQN-OOAXWGSJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.58, ALogP 4.48, HBA 5, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): COCC(=O)Nc1cc(OC)cc(OC)c1
InChIKey: BQBUQZFYWONQJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.24, ALogP 1.29, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): N#Cc1c2c(nc(N)c1-c1ccccc1)CCCCC2
InChIKey: DUVHNKNPESHRGH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 3.47, HBA 3, HBD 1, PSA 62.7, QED 0.8
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4cccc(Cl)c4)n3)n2)cc1
InChIKey: IYZBNVVKZHSMLU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.93, ALogP 4.94, HBA 6, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): Cl.N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O
InChIKey: SAMCPJDRVOOHDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.28, ALogP 2.64, HBA 5, HBD 2, PSA 86.03, QED 0.59
Compound (SMILES): O=C(/C=C\c1ccco1)Oc1cccc2cccnc12
InChIKey: DTRRCZYJQSFXOH-HJWRWDBZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.27, ALogP 3.45, HBA 4, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1
InChIKey: WRJNNWYFOVHNTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.46, ALogP 5.32, HBA 5, HBD 3, PSA 108.22, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1OCCOc1ccccc1
InChIKey: XTODKUCZLUADDH-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 258.27, ALogP 2.84, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)c1
InChIKey: ILQBJQSFDNVWIR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.42, ALogP 2.49, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: LZETWQPYOSBXGW-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 467.59, ALogP 2.7, HBA 4, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): COc1ccc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)cc1OC
InChIKey: DZDLDSPWBJEZJZ-FLIBITNWSA-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 342.31, ALogP 4.21, HBA 4, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCc4ccccc43)c2)CC1
InChIKey: QAMWTJPYQCLXMF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.55, ALogP 2.35, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): FC(F)(F)c1cc(CCN2C(S)=NC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: ARPYXAWIWNUGEW-KRWDZBQOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.48, ALogP 6.21, HBA 2, HBD 1, PSA 15.6, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)no1
InChIKey: QZUQFXBKJLNLDA-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 406.45, ALogP 5.51, HBA 5, HBD 1, PSA 80.91, QED 0.43
Compound (SMILES): CCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
InChIKey: AVTUBSGAHOSVNO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.43, ALogP 2.72, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C
InChIKey: LNCGEFSSDWFMHK-ZHACJKMWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.4, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1
InChIKey: GENAWVOEGWVITF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.53, ALogP 4.01, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Cc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1
InChIKey: IKHGKGWGLJRLBK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.34, ALogP 3.07, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCCCC3)C(C)C)cc2s1
InChIKey: XDFLYKMCXMJXNV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.58, ALogP 3.31, HBA 5, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(O)n2nc(N)nc2n1
InChIKey: HAHXYPDRFMSLBJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 207.24, ALogP 0.71, HBA 6, HBD 2, PSA 89.33, QED 0.66
Compound (SMILES): CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nc2ccccc2[nH]1
InChIKey: KDWDAFPKFGQPMO-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 399.91, ALogP 4.7, HBA 6, HBD 1, PSA 68.62, QED 0.46
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: LSFBADFVDPQRKG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccn1
InChIKey: MXTZEBYRSNYSME-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 357.41, ALogP 4.03, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): Cc1ccc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)c1
InChIKey: FIROHDIQVJRPQE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.31, ALogP 3.18, HBA 3, HBD 0, PSA 77.92, QED 0.55
Compound (SMILES): COc1ccc(OCCCc2c(C)n[nH]c2C)cc1
InChIKey: OHCZRIZLZZAKTF-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 260.34, ALogP 3.05, HBA 3, HBD 1, PSA 47.14, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(F)cc2)cc1
InChIKey: SVSPZURVVSSGPV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.86, ALogP 4.82, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)c(C)c1
InChIKey: RLWOTKQCJBJNQN-FOWTUZBSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.45, ALogP 1, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccccc2Cl)cc1C
InChIKey: JAHJQXFXKSVBML-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2ccccn2)S1
InChIKey: LPCSWLDMVXTTIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.31, ALogP 1.08, HBA 5, HBD 1, PSA 74.66, QED 0.82
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(S(=O)(=O)O)cc1OC
InChIKey: JNZBTPZSMODXSL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 419.46, ALogP 3.11, HBA 7, HBD 1, PSA 104.18, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1
InChIKey: KTXWKAKPOXCIRK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.6, ALogP 2.17, HBA 7, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(CSc3ccccn3)c2)C1=O
InChIKey: OHZJABNJZIYDGR-VBKFSLOCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.47, ALogP 3.03, HBA 6, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): CCOC(=O)c1cc2c(C(F)(F)F)cc(-c3cccnc3)nc2o1
InChIKey: DBWRELJFFXMODZ-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 336.27, ALogP 4.09, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: CTCBFPYLABROKL-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 415.94, ALogP 2.27, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CC(C)CC(=O)Nc1ccccc1N1CCCC1
InChIKey: UBJKLYLHZUKZEO-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.35, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCN2CCCCCC2)Cc2cccs2)cc1
InChIKey: WOHOGLPEASMZAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.65, ALogP 5, HBA 5, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): SC1=NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1
InChIKey: JWZHTJMCSZBAJI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.57, ALogP 5.14, HBA 4, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1
InChIKey: LOEOWYNWSUKXHL-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 413.52, ALogP 3.86, HBA 5, HBD 0, PSA 75.92, QED 0.54
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1
InChIKey: UDUGOGINOMPSCZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.51, ALogP 3.44, HBA 4, HBD 1, PSA 75.71, QED 0.79