lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2
InChIKey: ZHGZBTLLWHQADW-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 336.5, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(F)cc2)cc1
InChIKey: GSOOGOWXQXZLNZ-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 577.66, ALogP 2.68, HBA 7, HBD 1, PSA 122.32, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1Nc1ccc(F)cc1
InChIKey: MXKAGYIHAJSITD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.33, ALogP 4.09, HBA 3, HBD 2, PSA 54.27, QED 0.75
Compound (SMILES): Cc1cc(C)n2nc(Nc3ccccc3)cc2n1
InChIKey: YPPYKGDEXRKFMA-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 238.29, ALogP 3.09, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIKey: SVAKXJZYTKDMNY-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 446.89, ALogP 4.28, HBA 6, HBD 0, PSA 106.82, QED 0.26
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(NC(=O)Nc2ccccc2Cl)n1
InChIKey: FNHHTXZPMGCKPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.76, ALogP 3.09, HBA 3, HBD 3, PSA 97.11, QED 0.81
Compound (SMILES): Cc1cccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: LWPMGQXZUIRUGC-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 309.36, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: JOLYGQCMBLRWFK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.2, ALogP 3.12, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: QGAXLWSZSZXHNC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 3.48, HBA 6, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIKey: SGYSZZKWPYOXTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.46, ALogP 2.96, HBA 5, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCCn1nc(C(=O)OCn2nnc3ccccc3c2=O)c2ccccc2c1=O
InChIKey: MHQSWBFAXSILCN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.39, ALogP 1.73, HBA 9, HBD 0, PSA 108.97, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
InChIKey: GHWXUONGVUWURD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.55, ALogP 3.97, HBA 6, HBD 3, PSA 130.15, QED 0.44
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(OCc2cccnc2)CC1
InChIKey: KNCSAWXRTIQDKP-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 445.88, ALogP 4.26, HBA 6, HBD 0, PSA 77.69, QED 0.54
Compound (SMILES): O=C1NC(=S)CN1c1ccccc1
InChIKey: WMGPBLJYPCELDY-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 192.24, ALogP 1.54, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1cc(C)c(CNc2cc(C)cc(C)c2)cc1C
InChIKey: TUKMUJPXBCVRCZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.39, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)n1nnnc1SCC(=O)NCc1cccs1
InChIKey: SENQRZNAZUBHRQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.41, ALogP 1.72, HBA 7, HBD 1, PSA 72.7, QED 0.82
Compound (SMILES): COc1cc(CCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: QNBCNGSJZPZCNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.26, ALogP 5.07, HBA 4, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): CN(C)C=O.O=C(OCC(=O)N1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: OTDFJWNZZFMRCH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.66
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: XENVTBAXLWHVED-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  15010 nM (pChEMBL 4.823999881744385)
Descriptors: MW 376.46, ALogP 5.12, HBA 3, HBD 0, PSA 44.1, QED 0.62
Compound (SMILES): OC(CN1CCOCC1)c1ccc(F)cc1
InChIKey: RPSLJOSNVMONBV-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 225.26, ALogP 1.19, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2
InChIKey: XOQWQVNJXRZWGS-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 393.56, ALogP 5.25, HBA 3, HBD 1, PSA 36.86, QED 0.71
Compound (SMILES): O=C(c1ccco1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIKey: VOSOOOZZVWUZSG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 2.77, HBA 5, HBD 1, PSA 63.94, QED 0.94
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)NC1CCCCC1
InChIKey: NSLIOMOYGRTODN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.43, ALogP 3.31, HBA 4, HBD 2, PSA 49.84, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)Nc2sc(=S)n(C)c2C)cc1
InChIKey: NCGBZZHSHDAIDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.42, ALogP 4.08, HBA 4, HBD 2, PSA 46.06, QED 0.82
Compound (SMILES): Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1
InChIKey: COSOCBHZJUMMSL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.46, ALogP 4.48, HBA 6, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): CN(C)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: IKKAYIKGZXHVEP-BQYQJAHWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.26, ALogP 1.24, HBA 5, HBD 0, PSA 89.75, QED 0.35
Compound (SMILES): COc1cccc(-c2nc(NCc3ccco3)c3ccccc3n2)c1O
InChIKey: GZVMTDFIJBFBTI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.37, ALogP 4.22, HBA 6, HBD 2, PSA 80.41, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: TYXHXDUVLPEMCT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.24, ALogP 3.38, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1
InChIKey: KUQNRDWGSIFKAO-JKSUJKDBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): c1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIKey: NKPAUOUWMOUOBW-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 349.48, ALogP 5.73, HBA 5, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O
InChIKey: LJFMBSRWXNSEBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.44, ALogP 1.76, HBA 7, HBD 1, PSA 87.09, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIKey: XSECSINPAHNHCY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 364.4, ALogP 3.28, HBA 5, HBD 1, PSA 89.26, QED 0.72
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)C(C)C)cc3)oc2cc1C
InChIKey: XSFNFKWQPOWCIP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.38, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cl.O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCc2ccccc21.O=C(O)C(=O)O
InChIKey: QJGOHGWPUYCPTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.48, ALogP 2.78, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: KBAMZXYDOOJVHU-NTCAYCPXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 2.09, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): O=C(O)c1cccc(N2CCCC2)c1
InChIKey: HRVWGEKZONYEMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 191.23, ALogP 1.99, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1
InChIKey: MRBYYQAVYUZLBL-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 501.63, ALogP 3.16, HBA 8, HBD 2, PSA 113.52, QED 0.53
Compound (SMILES): Cc1cccc(NC(S)=NCCN2CCOCC2)c1
InChIKey: FAIYMLCDBSGZJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.41, ALogP 2.02, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): CN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: SGNIMUROCFTAQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.66, ALogP 2.72, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: NQCAQHREUACKCK-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 369.37, ALogP 3.88, HBA 6, HBD 1, PSA 87, QED 0.66
Compound (SMILES): CCNC(=S)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2nc1O
InChIKey: NKWZTFNBCYVIFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.49, ALogP 3.83, HBA 5, HBD 2, PSA 70.76, QED 0.6
Compound (SMILES): Cc1noc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c12
InChIKey: ZVLDOCMMDDSEFS-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 329.79, ALogP 2.91, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): O=C(Nc1nnc(CCN2CCOCC2)s1)C1CCCCC1
InChIKey: PYPJIIUVKAJBGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.45, ALogP 1.93, HBA 6, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CCOC(=O)Cn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LZBHZRCIZJRQGZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.44, ALogP -0.39, HBA 10, HBD 0, PSA 100.59, QED 0.64
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cc3c(O)nc4ccc(C)cc4c3s2)c1
InChIKey: IAIBBTPNZXNDBG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)ccc1Cl
InChIKey: XAUXHTFIQDTUBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.93, ALogP 2.77, HBA 6, HBD 2, PSA 118.8, QED 0.65
Compound (SMILES): COc1cccc(CNC(=O)CCl)c1
InChIKey: JFXGGZWVOFOWRL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.66, ALogP 1.55, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIKey: OKGKGUVRBCVQKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 403.44, ALogP 2.07, HBA 7, HBD 2, PSA 101.78, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NN/C=C3/C(=O)NC(=S)N(C4CCCCC4)C3=O)n2C)n(C)c1=O
InChIKey: QZVWJQTXDZCJDN-LUAWRHEFSA-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 460.52, ALogP -0.65, HBA 11, HBD 3, PSA 135.29, QED 0.24
Compound (SMILES): O=C1C2C(C(=O)N1CCc1ccccc1)C1C=CC2C12CC2
InChIKey: BHXAKQSRIFITCW-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 293.37, ALogP 2.43, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: IXYJEFWRVRUJAV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.39, ALogP 2.89, HBA 4, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIKey: NLLODRWSQHSMCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.3, ALogP 0.1, HBA 9, HBD 1, PSA 104.03, QED 0.34
Compound (SMILES): O=C(Nc1nnc(CSCc2ccc(F)cc2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: CKBGKQZCBXMMTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.45, ALogP 4.27, HBA 7, HBD 1, PSA 98.02, QED 0.47
Compound (SMILES): Nc1cc(Cl)c([N+](=O)[O-])cc1O
InChIKey: ZARYBZGMUVAJMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 188.57, ALogP 1.54, HBA 4, HBD 2, PSA 89.39, QED 0.3
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1Br
InChIKey: GVQKCJDTTVWGOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.74, ALogP 4.7, HBA 5, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): Cc1c(C(=O)Nc2ccccn2)sc2nc3n(c(=O)c12)CCC3
InChIKey: YRBAJEQPIKOSDA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.38, ALogP 2.36, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NCc1ccccc1
InChIKey: WFYAIRRLIZNRQZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.44, ALogP 2.64, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: TZCYHXZGXHTOAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.31, ALogP 4.73, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: SLARELGEGUUVPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): N#C/C(=C\c1cc(Cl)cc(Cl)c1O)C(=O)NC1CCCCC1
InChIKey: IJSPGEBQYWMFBM-IZZDOVSWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.22, ALogP 4.05, HBA 3, HBD 2, PSA 73.12, QED 0.64
Compound (SMILES): CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: UYBLCMZTVVNDJU-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 379.42, ALogP 2.15, HBA 5, HBD 1, PSA 78.95, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIKey: AAGGUCRASUJPPN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.34, ALogP 2.29, HBA 7, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIKey: HMWOFNPWUZIPIY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.4, ALogP 2.86, HBA 7, HBD 1, PSA 119.27, QED 0.55
Compound (SMILES): Cc1cccc(NC(S)=NCC(c2ccccc2)N(C)C)c1
InChIKey: RWKUVLRNTJXXHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.47, ALogP 4, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: MXQQGFJGIADEOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.6, ALogP 5.27, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1
InChIKey: JPHZZDRNXQZZMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.53, ALogP 2.91, HBA 9, HBD 0, PSA 90.73, QED 0.4
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: IQMVJFVQLOPOGH-KNTRCKAVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.89, ALogP 5.36, HBA 5, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)cc1
InChIKey: BOQSUZFVLCCQFM-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 240.72, ALogP 2.17, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCCC1
InChIKey: DCHDOSYUQGLNNO-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 260.16, ALogP 2.75, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: NWSMJVOFXKFVDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.43, ALogP 2.92, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): O=C(NCSc1ccnc(SCNC(=O)c2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: LFBMKXWDSPGPGD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.5, ALogP 3.71, HBA 6, HBD 2, PSA 83.98, QED 0.24
Compound (SMILES): CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: WEJDEPLANFYGNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.94, ALogP 4.04, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): Cc1ccc(C)c(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: AOCKYQLUUHBRBA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: GMROQJKWDWLMEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.6, ALogP 4.41, HBA 8, HBD 2, PSA 105.68, QED 0.36
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: OWSGTVKGWKCPBB-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 422.46, ALogP 2.09, HBA 8, HBD 1, PSA 123.86, QED 0.69
Compound (SMILES): CSC1=NP(=S)(SC)N(C)c2nc3n(c21)CCC3
InChIKey: QKLTUTBVIMCXOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.43, ALogP 2.98, HBA 5, HBD 0, PSA 33.42, QED 0.74
Compound (SMILES): Fc1cccc2sc(Nc3nc4ccccc4s3)nc12
InChIKey: WFEVVKXCTRWNAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.37, ALogP 4.79, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1
InChIKey: WMKNIQZBFLACNV-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 335.4, ALogP 4.75, HBA 3, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): Cl.N=C(N)Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: HBKZBRMOTWAFMG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.75, ALogP 3.26, HBA 3, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): c1cncc(-c2nnc3sc(-c4ccco4)nn23)c1
InChIKey: AYRYNPXUSBHPEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccco1
InChIKey: MXRFCLXXSSKTAY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.74, ALogP 3.98, HBA 6, HBD 1, PSA 84.22, QED 0.74
Compound (SMILES): CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: VEYNISLTHXQSGU-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 282.29, ALogP 1.85, HBA 6, HBD 0, PSA 71.06, QED 0.43
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cc2ccc(OCCCNC3CCCC3)cc2)cc1
InChIKey: UYHIMYRXZGRJHN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.45, ALogP 4.58, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N=C(N)N(Cc2ccccc2)Cc2ccccc2)n1
InChIKey: JGLRDJZXKZGKNC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 345.45, ALogP 3.74, HBA 3, HBD 1, PSA 67.4, QED 0.56
Compound (SMILES): S=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1cccnc1
InChIKey: XUNZODFMYXTQLA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.43, ALogP 4.43, HBA 3, HBD 3, PSA 65.63, QED 0.48
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: ZHSZOEHHWNDJAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.42, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: CTKGVJQTGJYRAF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.71, ALogP 4, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc1OC
InChIKey: HZDJIAYVYZUQCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.89, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: ZUQWCEQJLWAGSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.92, ALogP 4.18, HBA 4, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): Oc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: FHUBTSLLILWICW-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 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
InChIKey: FBJYXMQJIKNTJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.9, ALogP 3.02, HBA 7, HBD 1, PSA 83.36, QED 0.84