lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(O)cc3)C1(O)CCC2C1=CC(=O)OC1
InChIKey: NJKACLJQQJZZGC-UNDJGPMFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.64, ALogP 2.82, HBA 8, HBD 5, PSA 148.68, QED 0.22
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: AOCPVONLUDYIEO-NKFKGCMQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 509.05, ALogP 3.39, HBA 6, HBD 2, PSA 81.75, QED 0.32
Compound (SMILES): O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2
InChIKey: SBUMWQVBXLOBSJ-ZRGSRPPYSA-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 520.39, ALogP 4.06, HBA 6, HBD 1, PSA 97.3, QED 0.36
Compound (SMILES): CCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1
InChIKey: AARZMLBHOCOCAT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.53, ALogP 2.2, HBA 7, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): Cc1ccc(/C=N\NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: YVCREXSZNAUUPX-ITYLOYPMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.64, ALogP 2.21, HBA 6, HBD 1, PSA 116.22, QED 0.37
Compound (SMILES): O=C(COc1ccc(Br)cc1)N/N=C1\SCC(=O)N1c1ccc(F)cc1
InChIKey: YLSIPNSICZKTMT-FXBPSFAMSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.28, ALogP 3.13, HBA 5, HBD 1, PSA 71, QED 0.73
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
InChIKey: VPTOOOICYVDCKK-WOJGMQOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: YATNUPFYTOVWGB-HKOYGPOVSA-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 412.49, ALogP 4, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)OCCO1
InChIKey: GBCYTWZXFFACMC-YBFXNURJSA-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 348.79, ALogP 3.2, HBA 5, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C)S(C)(=O)=O
InChIKey: NHPWGXJJKNBOMM-MFKUBSTISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2sccc2C)nnn1-c1nonc1N
InChIKey: IJTXAURZOOPNMO-FRKPEAEDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.4, ALogP 1.32, HBA 10, HBD 2, PSA 137.11, QED 0.5
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1
InChIKey: BPWPAZAGAWGBJA-LPYMAVHISA-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 366.47, ALogP 4.3, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)ccc1OCC(N)=O
InChIKey: UBLZNOAAZYQILL-ZVBGSRNCSA-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 425.41, ALogP 0.06, HBA 10, HBD 2, PSA 155.84, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)c1ccncc1)c1ccc(C)cc1
InChIKey: SKUBLFKNXUSORP-DEDYPNTBSA-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 310.36, ALogP 1.66, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): CC(C(=O)/N=c1\sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O
InChIKey: CCKDKMSKFQFKFL-VXPUYCOJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.45, ALogP 2.01, HBA 5, HBD 0, PSA 71.74, QED 0.6
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1
InChIKey: FOVGWFNVVHGIEI-RCCKNPSSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.46, ALogP 4.62, HBA 6, HBD 1, PSA 51.44, QED 0.39
Compound (SMILES): Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
InChIKey: JDAHHJSINQSHNT-LSHDLFTRSA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.46, ALogP 3.71, HBA 6, HBD 0, PSA 52.18, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1
InChIKey: LFLXUTZUIHTJAW-XYGWBWBKSA-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 424.55, ALogP 3.78, HBA 5, HBD 2, PSA 84.72, QED 0.38
Compound (SMILES): COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1ccco1
InChIKey: OURZSLXZBHSLGV-LDADJPATSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.17, HBA 7, HBD 0, PSA 73.5, QED 0.48
Compound (SMILES): CN(C)C(C/C=N/OCc1cccc(Cl)c1Cl)=C(C#N)C#N
InChIKey: YTSPAQPOHCVDME-IFRROFPPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.21, ALogP 3.75, HBA 5, HBD 0, PSA 72.41, QED 0.45
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(O)cc1
InChIKey: OKWNRLVXIVHVLV-DHZHZOJOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.25, ALogP 0.87, HBA 6, HBD 2, PSA 113.41, QED 0.47
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Br
InChIKey: OKNSWOQWXKFWTI-FYJGNVAPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.27, ALogP 2.91, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC
InChIKey: HLZCVWKSAAAGTN-RQZCQDPDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.4, ALogP 3.01, HBA 8, HBD 1, PSA 78.38, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=N/n3c(C)nnc3C)cc2OC)cc1
InChIKey: NVXKBRVYTXTXOC-WSDLNYQXSA-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 409.45, ALogP 2.81, HBA 8, HBD 1, PSA 99.86, QED 0.57
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(C)cc1
InChIKey: WMMDEQRHMRDZQI-WSDLNYQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 4.17, HBA 6, HBD 0, PSA 65.71, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)CC1S/C(=N\c2nccs2)N(CC)C1=O
InChIKey: JQORUSSEOMDZBX-UZYVYHOESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.52, ALogP 3.69, HBA 6, HBD 1, PSA 74.66, QED 0.82
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1ccco1
InChIKey: PBCJAIHHKWJEBC-LFYBBSHMSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.28, ALogP 1.39, HBA 6, HBD 2, PSA 93.51, QED 0.64
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C\c2cccs2)cc1
InChIKey: NTGPPPZDXSZYGV-ATVHPVEESA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.4, ALogP 3.23, HBA 4, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): C=CCO/N=C(\C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: BLAWSDSRGLMSEA-JJIBRWJFSA-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 374.44, ALogP 4.45, HBA 5, HBD 1, PSA 63.82, QED 0.3
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PGQMQDSZESCWBO-PCLIKHOPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.47, ALogP 4.11, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): CC/C(=N/Nc1ccccc1Cl)c1cnnc(-c2ccccc2)n1
InChIKey: UBZYWMUEMJAFOX-JCMHNJIXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 337.81, ALogP 4.42, HBA 5, HBD 1, PSA 63.06, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C)cc1
InChIKey: WYRSQQRHUBAZSG-RGVLZGJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.48, ALogP 3.42, HBA 7, HBD 1, PSA 85.31, QED 0.38
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)CNc1cccc(C)c1
InChIKey: MFZDRUAMKPMORN-ZMYBKAFPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.36, ALogP 3.21, HBA 4, HBD 2, PSA 66.63, QED 0.64
Compound (SMILES): CCOc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: LERZFBHESJSLGP-CXUHLZMHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 2.8, HBA 5, HBD 1, PSA 72.03, QED 0.87
Compound (SMILES): COc1ccc(O)c(/C=N/c2nc3ccccc3n2C)c1
InChIKey: BPHYQRAEBBOLTP-LICLKQGHSA-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 281.32, ALogP 3.04, HBA 5, HBD 1, PSA 59.64, QED 0.75
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccncc1
InChIKey: ULAZSTNKHZVAKT-MHWRWJLKSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1cccs1
InChIKey: OZJFSGBZCSPKRN-DTQAZKPQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.34, ALogP 3.65, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2O)nc2ccccc12)c1ccccc1
InChIKey: BDBNJWCYWCMUOI-MFKUBSTISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 4.84, HBA 5, HBD 2, PSA 70.4, QED 0.41
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc(C)c1C
InChIKey: DTXYMIHBEVYVEM-PJQLUOCWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.43, ALogP 1.39, HBA 7, HBD 2, PSA 96.86, QED 0.37
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: KAPNTNCOCCNYHW-XDHOZWIPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.85, ALogP 3.73, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1OC
InChIKey: YRONOUXWYIBQQO-LICLKQGHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.31, ALogP 3.29, HBA 6, HBD 1, PSA 68.88, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccc2Sc2ccccc2)=C(O)C1
InChIKey: YEULRHIKYMEHDZ-HYARGMPZSA-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 351.47, ALogP 5.74, HBA 4, HBD 1, PSA 49.66, QED 0.71
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccccc2F)n1.Cl
InChIKey: ZKCLHJCGCVGDMM-PNAHYYPNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.42, ALogP 3.13, HBA 7, HBD 2, PSA 78.33, QED 0.49
Compound (SMILES): O=C(NCc1ccc(/C=N\NC(=O)C(=O)Nc2ccccc2Br)o1)C(=O)Nc1ccccc1
InChIKey: FYFHMMUVFIYJRC-MXAYSNPKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.32, ALogP 2.39, HBA 6, HBD 4, PSA 141.9, QED 0.23
Compound (SMILES): CCCc1noc2c1/C(=N\O)CC(CC(C)SCC)C2
InChIKey: WVAQCLFHSSAAFE-SSZFMOIBSA-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 296.44, ALogP 3.9, HBA 5, HBD 1, PSA 58.62, QED 0.64
Compound (SMILES): Cc1ccccc1/C=N/Nc1ccc(Cl)nn1
InChIKey: QIWZZMUPNOESPA-RIYZIHGNSA-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 246.7, ALogP 2.88, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Nc2ccccc2)o1
InChIKey: HIUYOTJWHQLEML-NTEUORMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.27, ALogP 2.74, HBA 3, HBD 2, PSA 66.63, QED 0.64
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/C=N/Nc1nnnn1-c1ccccc1
InChIKey: ZCIQYRVTDJYDPA-MHWRWJLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.32, ALogP 2.32, HBA 8, HBD 1, PSA 111.13, QED 0.44
Compound (SMILES): C/C(=N\CCc1ccccc1)C1=C(O)CCC1=O
InChIKey: ZWKBAZUIPQSORY-LFIBNONCSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8626 nM (pChEMBL 5.059999942779541)
Descriptors: MW 243.31, ALogP 2.87, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1cccs1
InChIKey: YGTOWVYTOUSVQU-LFIBNONCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.37, ALogP 2.88, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: RRCFHXOMCZSCAQ-KBKYJPHKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.8, ALogP 5.01, HBA 4, HBD 2, PSA 91.9, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1
InChIKey: NPYRKPWGQDDCRN-OVVQPSECSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.54, ALogP 4.18, HBA 6, HBD 2, PSA 83.39, QED 0.4
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)[C@@H](CO)O1
InChIKey: OLHAANQFBWJFET-HOZYVRTFSA-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 506.62, ALogP 2.66, HBA 8, HBD 2, PSA 123.52, QED 0.18
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RGQSACIQFYMAJQ-LICLKQGHSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 323.31, ALogP 2.31, HBA 6, HBD 1, PSA 101.9, QED 0.45
Compound (SMILES): O=C(CCCC(=O)N/N=C/c1ccccc1C(=O)O)N/N=C/c1ccccc1C(=O)O
InChIKey: KYWOTHLPZRQOGD-FWSOMWAYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 424.41, ALogP 1.85, HBA 6, HBD 4, PSA 157.52, QED 0.34
Compound (SMILES): CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: HIAKOZJWUIGOAF-DQRAZIAOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.6, ALogP 3.89, HBA 6, HBD 0, PSA 79.7, QED 0.58
Compound (SMILES): CCCCOc1ccccc1/C=c1/sc2nc(-c3oc4ccccc4c3C)nn2c1=O
InChIKey: VPCUNDBZLOHKTM-XSFVSMFZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.52, ALogP 4.6, HBA 7, HBD 0, PSA 69.63, QED 0.37
Compound (SMILES): CC1(C)NC(C)(C)c2nonc2/C1=N\O
InChIKey: CLQODAQRWULVRU-UXBLZVDNSA-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 210.24, ALogP 0.86, HBA 6, HBD 2, PSA 83.54, QED 0.49
Compound (SMILES): CC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O
InChIKey: XJVYTMOFCZTFCV-MSUUIHNZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.43, ALogP 3.03, HBA 5, HBD 0, PSA 66.81, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccc(OCCCF)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ACGUBTFFNUBHKQ-FSJBWODESA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.33, ALogP 4.21, HBA 3, HBD 1, PSA 50.69, QED 0.34
Compound (SMILES): COc1nc(N/N=C/c2cccc(Br)c2)nc(N2CCCCC2)n1
InChIKey: WTOATUWOXGHXFP-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.27, ALogP 3.08, HBA 7, HBD 1, PSA 75.53, QED 0.62
Compound (SMILES): CN(Cc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N)c1ccccc1
InChIKey: DMIQDFVAWYLMBO-FOKLQQMPSA-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 435.42, ALogP 1.77, HBA 10, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): COc1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: QXANLIAKHBUKKI-FOCLMDBBSA-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 270.36, ALogP 3.48, HBA 4, HBD 0, PSA 26.52, QED 0.7
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)C(C)C)n(C)c12
InChIKey: VFPBLFUHYZBQNR-PFONDFGASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 278.38, ALogP 2.64, HBA 4, HBD 0, PSA 43.59, QED 0.85
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: HOHLJAWBMIGXJZ-FOKLQQMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.28, ALogP 4.06, HBA 7, HBD 1, PSA 98.2, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1
InChIKey: NPXOZHHKGNGJQB-ZMOGYAJESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.5, ALogP 5.29, HBA 7, HBD 0, PSA 76.64, QED 0.29
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Cl)c1
InChIKey: IQRUVJSXEYRMEC-UFFVCSGVSA-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 367.66, ALogP 4.64, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): Cn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21
InChIKey: VFKBJGYCPDYLFX-SILNSSARSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.36, ALogP 3.09, HBA 5, HBD 1, PSA 55.62, QED 0.74
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1sc(C)nc1C
InChIKey: CMEXNOSDRYFUHC-QGMBQPNBSA-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 343.24, ALogP 4.65, HBA 5, HBD 0, PSA 51.55, QED 0.46
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: CVZHVQPRLCIACN-BUVRLJJBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.91, ALogP 4.29, HBA 4, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): CC(C)=N/N=C(/c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2
InChIKey: URYUENZEZLNCAB-MNDPQUGUSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 342.4, ALogP 1.59, HBA 7, HBD 0, PSA 77.58, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2)C1
InChIKey: NRMGDAPUNBHKQQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.32, ALogP 2.19, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O/N=C1\CCCC\C1=C/c1ccccc1
InChIKey: RWOLAHHEUZXIJZ-HBKPYOMSSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 201.27, ALogP 3.47, HBA 2, HBD 1, PSA 32.59, QED 0.55
Compound (SMILES): CCn1/c(=N/c2ccc(N3CCOCC3)cc2)ccc2ccccc21
InChIKey: IVJWBCSSICFRKG-QURGRASLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 3.73, HBA 4, HBD 0, PSA 29.76, QED 0.73
Compound (SMILES): CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1C
InChIKey: MVELUCXLQISMCG-PEZBUJJGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.45, ALogP 3.48, HBA 3, HBD 1, PSA 29.32, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: OXSVAPMZXXCHLF-AEQNYHIXSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.55, ALogP 4.51, HBA 8, HBD 1, PSA 119.49, QED 0.13
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: YSYHNGIAXDUQGZ-XMHGGMMESA-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 295.39, ALogP 3.28, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): COc1ccc(/C=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: VUIWZTMXGGSYEL-UMAOCNJASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.39, ALogP 3.42, HBA 7, HBD 2, PSA 112.75, QED 0.28
Compound (SMILES): CC(=O)N/N=C(\C)c1ccc(Br)cc1Br
InChIKey: DYKGWLQKWRYMOW-AWNIVKPZSA-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 334.01, ALogP 3.07, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)CC(c2ccco2)C1
InChIKey: DYAOQMALCPPKAG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 269.3, ALogP 3.43, HBA 4, HBD 2, PSA 62.47, QED 0.84
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1
InChIKey: QOSMVXJBFXNWCK-MFKUBSTISA-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 418.45, ALogP 3.98, HBA 5, HBD 1, PSA 88.43, QED 0.42
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1F
InChIKey: WRNRVAKLZPVNKN-PKHIUPGNSA-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 480.52, ALogP 3.61, HBA 6, HBD 1, PSA 91.54, QED 0.4
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Sc1nncn1C
InChIKey: QWZLBWBLHSWXSP-RVDMUPIBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.34, ALogP 1.92, HBA 7, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(F)cc1
InChIKey: CMBUBXONFJLBDE-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.3, ALogP 2.24, HBA 3, HBD 2, PSA 72.41, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1
InChIKey: WKTPHHXYVSTBIA-ZQQCWGMFSA-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 460.56, ALogP 4.9, HBA 7, HBD 0, PSA 76.79, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)o2)cc1
InChIKey: PVWWZPFUWTYRBC-AFUMVMLFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.42, ALogP 3.8, HBA 7, HBD 1, PSA 118.28, QED 0.25
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1OC
InChIKey: KRWGZTHNBXDWEJ-HYARGMPZSA-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 369.42, ALogP 1.9, HBA 5, HBD 2, PSA 89.02, QED 0.4
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)/C=C/c2ccccc2)n(C)c1C
InChIKey: IIQXMYQYHFNGQZ-CEXYTHCSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 2.71, HBA 5, HBD 0, PSA 60.66, QED 0.64
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: YHMMQBANYPACLL-DTQAZKPQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.38, ALogP 3.73, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1
InChIKey: NSOTUSUBAQRPOI-ZPHPHTNESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.6, ALogP 2.96, HBA 6, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C#N)C1
InChIKey: ZERULFNGSDSXQC-UFWORHAWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.83, ALogP 3.72, HBA 5, HBD 1, PSA 59.62, QED 0.85