lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN1C(=O)OC(C)(C)C1(C)O
InChIKey: WWKQOXCTOXDLIB-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 408.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.79, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1
InChIKey: PHXCDVXJNYQOPO-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 299.31, ALogP 3.22, HBA 4, HBD 1, PSA 60.06, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DQEIDWJLMGQUBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.51, ALogP 3.72, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CCN(C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1)c1ccccc1C
InChIKey: RWWMPSDCETWHCD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 53.43, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: UMHOUQLBHSXMRF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.91, ALogP 4.41, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): CCn1c(NC(=O)Nc2cccc(C)c2C)cc2sccc21
InChIKey: DPLKWMYLHNFJTR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.43, ALogP 4.98, HBA 3, HBD 2, PSA 46.06, QED 0.7
Compound (SMILES): CN1OC(COC(=O)c2ccccc2)CC1c1ccccc1
InChIKey: UPPRNEICQQKLGC-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 297.35, ALogP 3.22, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1.[I-]
InChIKey: FHDYPRIENBPZHY-BNSHTTSQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.45, ALogP 3.71, HBA 3, HBD 1, PSA 51.44, QED 0.64
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(Cl)cc1
InChIKey: JREKHXBULNREND-RAXLEYEMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.82, ALogP 3.8, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccc(C=O)cc1OC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIKey: PISQLNYSNWNRAI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.33, ALogP 2.58, HBA 6, HBD 0, PSA 78.9, QED 0.48
Compound (SMILES): O=C(NC1CCCCCC1)C1CCC(=O)N(Cc2ccccc2F)C1
InChIKey: YANJCNRKIRDRGA-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 346.45, ALogP 3.4, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Br.CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1
InChIKey: FJNIGWRORKFIJR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.4, ALogP 3.27, HBA 6, HBD 1, PSA 74.66, QED 0.53
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2c1C
InChIKey: OLZPSAROTDJSNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.52, ALogP 4.91, HBA 5, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C
InChIKey: ZOILMRVXTXARLL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.47, ALogP 3.96, HBA 7, HBD 0, PSA 70.42, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: MNOASTLHTGPZOE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.35, ALogP 3.55, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1
InChIKey: LXTJEWSZGJHDLH-SJKOYZFVSA-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 376.84, ALogP 3.55, HBA 4, HBD 2, PSA 71.03, QED 0.86
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: CNZKCAOEYCTGLC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 339.38, ALogP 4.28, HBA 5, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: NFWSXQWSKKNVNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.37, ALogP 3.79, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIKey: SQQJLZJKJMLQJY-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 364.66, ALogP 2.75, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1nc2nc(COc3ccccc3)nn2c(O)c1Cc1ccccc1
InChIKey: QQRPUYZTDFHEBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: AMSVWTWMQABBHC-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 404.49, ALogP 1.87, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3oc(C)cc3C)C2)c1
InChIKey: NVOAFIOKBJXPPG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.48, ALogP 3.2, HBA 5, HBD 1, PSA 81.01, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: FORSWFXEYBBUPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.49, ALogP 1.94, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CSc1nnc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)s1
InChIKey: CXPQGAMNMXVDKT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.42, ALogP 3.24, HBA 7, HBD 1, PSA 85.09, QED 0.58
Compound (SMILES): CC1CCCN(C(=O)COc2ccc(NC(=O)c3cccs3)cc2)C1
InChIKey: HJLQXSSOLMRLJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.46, ALogP 3.64, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Oc1[nH]c2ccccc2c1C1=NCCCCC1
InChIKey: SCIAMDMLNUMNAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.24, HBA 2, HBD 2, PSA 48.38, QED 0.77
Compound (SMILES): O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1cccs1
InChIKey: FCBIYVMKAMUMGP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 367.45, ALogP 3.49, HBA 6, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIKey: HYLFWCNHNCDAPV-ACCUITESSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.65, ALogP 4.41, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): CC1CCN(c2ccc(N)cc2Cl)CC1
InChIKey: KDGRQSQBUKTTMH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 224.74, ALogP 3.16, HBA 2, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Oc2ccccc2)cc1
InChIKey: GTSBCSSTRUOSQJ-WUKNDPDISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.49, ALogP 5.55, HBA 7, HBD 2, PSA 106.87, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)C(c1ccccc1)OC2=O
InChIKey: LDNVHPNRWHQLFG-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 254.24, ALogP 2.64, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): O=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1
InChIKey: GTNBBLKXMBLSLW-WEVVVXLNSA-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 364.22, ALogP 4.67, HBA 4, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): O=C(NCc1cccnc1)c1ccccc1NC(=O)c1c(F)cccc1F
InChIKey: SLKHMBKRRDEXQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.36, ALogP 3.54, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1
InChIKey: ZBGBOCNSIIODOZ-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 315.3, ALogP 2.58, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): CCN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1
InChIKey: CKVCZLKVWCAEAR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): Cc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: WHGCQPQZQBCMTM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 252.34, ALogP 4.18, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: IDVIIEKCBYGBGJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.6, ALogP 6.15, HBA 6, HBD 2, PSA 89.55, QED 0.29
Compound (SMILES): Cc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1
InChIKey: YUXVGZXVJRJTPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.57, ALogP 5.98, HBA 2, HBD 2, PSA 44.28, QED 0.22
Compound (SMILES): CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
InChIKey: HKSVXVWWJWILJJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.5, ALogP 3.27, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): CCCCOCC1CN(c2ccccc2)C(=O)CS1
InChIKey: PIQGPUBCFQPQIT-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 279.41, ALogP 2.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1
InChIKey: KYCRXTCGRFHPML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.16, HBA 5, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): CC(=O)c1ccc(N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)c(F)c1
InChIKey: CCKBIUIDHJSPBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.46, ALogP 2.43, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: QUKWEGYBVDQTAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.21, ALogP 6.04, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: XRQNZEZLCWALPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.24, ALogP 2.73, HBA 3, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: OESFDXLVWKLQPD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.45, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2cccc(Cl)c2)n1
InChIKey: YPVPPLBJYTVEKJ-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 330.78, ALogP 2.43, HBA 6, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nc4ccc(F)cc4s3)CC2=O)c(OC)c1
InChIKey: AURMEYVPCZQMNV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.45, ALogP 3.44, HBA 6, HBD 1, PSA 80.76, QED 0.69
Compound (SMILES): Cn1cc(Br)c(C(=O)NC(=S)N2CCN(c3ccccn3)CC2)n1
InChIKey: RVARBCZSZGAFRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.31, ALogP 1.41, HBA 6, HBD 1, PSA 66.29, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1NSc1ccccc1[N+](=O)[O-]
InChIKey: FWTUVJGMKKXNEF-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 290.3, ALogP 3.41, HBA 5, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1
InChIKey: FNTCWPJIMZGGJG-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 324.34, ALogP 2.27, HBA 5, HBD 2, PSA 90.73, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: IOUWKAKVBRGSFZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.35, ALogP 1.19, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NC3CCCCC3)o2)c1
InChIKey: TYTDSPILSLNYIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.36, ALogP 4.27, HBA 4, HBD 1, PSA 61.85, QED 0.91
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCC2CCCCC2)cc1
InChIKey: ZDIYKICMFSHBAG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.48, ALogP 2.21, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIKey: FESXEPQLEPYLGZ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.35, ALogP 0.48, HBA 5, HBD 1, PSA 61.34, QED 0.89
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ncccc3[N+](=O)[O-])ccc12
InChIKey: LRBXMCYCGCTWGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.25, ALogP 3.2, HBA 6, HBD 0, PSA 95.47, QED 0.42
Compound (SMILES): CCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(OCC)c1OCC
InChIKey: NEAFICRHTJPPJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.43, ALogP 3.54, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3)C2)cc1
InChIKey: CSYKNUHKRTVSAR-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 388.49, ALogP 2.41, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIKey: JKYGCAADRXKLDC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.52, ALogP 4.91, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: WJLXAGMSMSQUKX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.51, ALogP 1.63, HBA 7, HBD 2, PSA 105.04, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)oc2cccnc21)Nc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: CAJJMDZUFHLXBS-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 430.25, ALogP 4.73, HBA 6, HBD 1, PSA 86.36, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1sc(Cl)nc1C(F)(F)F
InChIKey: JXIYETMIUPXRAJ-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 374.69, ALogP 5.09, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2)ccc1N1CCOCC1
InChIKey: NNOVHZRJNQMRRP-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 312.37, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=NC#N)SCC)cc1
InChIKey: HBIGVILDVPQBLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.34, ALogP 3.09, HBA 4, HBD 1, PSA 57.41, QED 0.51
Compound (SMILES): COc1cc(C)nc(Oc2ccc(O)nn2)n1
InChIKey: LXQIJWZAJIBDQZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.22, ALogP 1.08, HBA 7, HBD 1, PSA 90.25, QED 0.85
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cc(NC(C)=O)ccc4OC)sc3n2)cc1
InChIKey: QJNKZTORCNXNKK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 450.52, ALogP 4.6, HBA 7, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)c1
InChIKey: ZMWAVQKPAKLZHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.51, ALogP 3.11, HBA 4, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IACJPEKDDUMOQJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.56, ALogP 3.08, HBA 6, HBD 0, PSA 88.4, QED 0.44
Compound (SMILES): CCN(c1ccc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)C(C)C
InChIKey: GZOIKKYCWRAYHV-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 436.51, ALogP 3.09, HBA 5, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1C(Oc2ccccc2)C(c2cccs2)N1Cc1ccc2c(c1)OCO2
InChIKey: WQILJZCNZMJOEZ-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 379.44, ALogP 4.01, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): NC(=Nc1ccccc1)Nc1nc(O)cc(CSc2nnnn2-c2ccccc2)n1
InChIKey: REBKNJAARCSCLL-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 419.47, ALogP 2.51, HBA 9, HBD 3, PSA 140.02, QED 0.24
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)NCc1cccnc1
InChIKey: KFJRARFOFLBAAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.41, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCn1ncc(/C=C/C(=O)Nc2c(C)nn(CC)c2C)c1C
InChIKey: MMOSVABMXMZURD-CMDGGOBGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.39, ALogP 2.7, HBA 5, HBD 1, PSA 64.74, QED 0.86
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIKey: JCPVFSKGIIVYIS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.43, ALogP 3.76, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccnc1
InChIKey: STMYBOBBWOZTMD-VMPITWQZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.29, ALogP 2.32, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIKey: JFLLFVAEUVXDLN-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 338.31, ALogP 2.56, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccc(OC)cc1
InChIKey: HAVBGMQWNLAZNW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.6, ALogP 4.23, HBA 7, HBD 2, PSA 120.76, QED 0.4
Compound (SMILES): COc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: JWDIUBBLFKOLST-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 465.34, ALogP 4.06, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1
InChIKey: WLSZNQHAOUDXGQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): CC(NC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1
InChIKey: DHSOLVBFSVPKOY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.41, ALogP 1.6, HBA 5, HBD 2, PSA 107.72, QED 0.86
Compound (SMILES): CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: KWMSHDFSZKICBU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.39, ALogP 1.02, HBA 4, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])n1)c1ccccc1[N+](=O)[O-]
InChIKey: IBRNTSDETLHNMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.34, ALogP 3.4, HBA 7, HBD 2, PSA 157.37, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)no1
InChIKey: OXVSTMMEONNUHW-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 295.29, ALogP 3.89, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: YZISKQQWJKSNFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.56, ALogP 3.94, HBA 5, HBD 1, PSA 75.19, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)NC(C)(C)C
InChIKey: AKBZYCFHKJFGED-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 385.44, ALogP 3.66, HBA 5, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): COc1ccc(Cl)c2c3n[nH]c(SCc4ccccn4)nc-3nc12
InChIKey: LZMWMIABIFUNNA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.83, ALogP 3.81, HBA 6, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)CC2=O
InChIKey: LSNAIAZDYNHRCT-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 268.31, ALogP 3.42, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC
InChIKey: PSYDMQMBDOLEEN-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 290.27, ALogP 2.53, HBA 6, HBD 0, PSA 74.97, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIKey: JEHYFTCANSFZOE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 77.4, QED 0.48
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1
InChIKey: KEKFMLJGZAMCHA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.28, ALogP 3.25, HBA 4, HBD 0, PSA 67.59, QED 0.79
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCOc1ccc(F)cc1
InChIKey: WBJOIZVEWRCILF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.33, ALogP 2.05, HBA 4, HBD 0, PSA 63.68, QED 0.86
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCC1
InChIKey: GHHDXBLHUJRSTK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1
InChIKey: VRHRTIGJQZCFEL-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 318.4, ALogP 2.8, HBA 5, HBD 1, PSA 71.35, QED 0.9