lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: OMKLDBSPXXIJIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.35, ALogP 2.16, HBA 6, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZQOTYTYAXQOSLY-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 433.57, ALogP 3.66, HBA 5, HBD 0, PSA 80.75, QED 0.58
Compound (SMILES): c1ccc(-c2cccc(N3CC4(CCNCC4)C3)c2)cc1
InChIKey: OSZPSFZYYBYAQU-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 278.4, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cccc(OC)c1
InChIKey: QLWDSUPKFMVWAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.33, ALogP 2.8, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cc(-c5ccccc5)[nH]n4)SC3)cc2)cc1
InChIKey: TZFAMUNSQMIJJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.53, ALogP 5.36, HBA 6, HBD 1, PSA 71.75, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIKey: HUQOLZUHGMRQFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.65, ALogP 3.61, HBA 2, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n[nH]2)c(O)c1
InChIKey: LBFWDYHWPUWYFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.44, ALogP 3.14, HBA 6, HBD 3, PSA 104.94, QED 0.49
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(CC2CCCO2)c1=O
InChIKey: VWQXIFQOTYLMML-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.78, ALogP 2.49, HBA 6, HBD 1, PSA 92.32, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: FESWVHLFJHCZRC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.34, ALogP 2.22, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1
InChIKey: OLHQQSBBMQCYJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.49, ALogP 5, HBA 5, HBD 2, PSA 85.89, QED 0.5
Compound (SMILES): C=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIKey: VCAYZSRXODIMPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.31, ALogP 2.01, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)S(C)(=O)=O
InChIKey: GBLAPOQEXXBLDN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.54, ALogP 4.49, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: VSWPZVXRIJKLRX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.72, ALogP 3.59, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(OC)c(CSCC(=O)O)c3)cc2OC)cc1
InChIKey: CZTUKEFZPSLDHS-IZZDOVSWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.6, ALogP 5.28, HBA 8, HBD 1, PSA 108.36, QED 0.18
Compound (SMILES): Cc1ccc(O)c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c1
InChIKey: ZSRJEQYHHADALF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.22, ALogP 3.59, HBA 4, HBD 2, PSA 70.92, QED 0.81
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C
InChIKey: DHGZULLJAAUTSF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.53, ALogP 2.85, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12
InChIKey: SJPVSMAXGXPUIK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.57, ALogP 2.79, HBA 9, HBD 1, PSA 99.75, QED 0.34
Compound (SMILES): CCc1noc(C)c1C(=O)NNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: TUBAOVBEIRFUAR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 363.37, ALogP 1.65, HBA 7, HBD 2, PSA 111.92, QED 0.75
Compound (SMILES): CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1
InChIKey: ZLLYDCCBOVQMFM-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.36, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1
InChIKey: VFRMGHBYSYWSGN-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 372.42, ALogP 2.22, HBA 5, HBD 1, PSA 88.84, QED 0.81
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccccc1
InChIKey: QNVNPRSAXBXPKI-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 429.52, ALogP 3.26, HBA 5, HBD 1, PSA 65.79, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c(C)o1
InChIKey: BAHLWRXAIUTJEZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.36, ALogP 3.91, HBA 3, HBD 0, PSA 50.52, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIKey: FTMOCZVJBMCFKG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 382.42, ALogP 3.03, HBA 5, HBD 2, PSA 85.89, QED 0.75
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21
InChIKey: PXZUNYWBYPWYJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.48, ALogP 3.44, HBA 6, HBD 1, PSA 72.11, QED 0.86
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1
InChIKey: UWFUKYZTIXQGCE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.78, ALogP 2.91, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: UKDCMYKKXNUKFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccccn2)c(OC)c1
InChIKey: GCEOXMRDLSVMCS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.48, ALogP 4.74, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1Cc1ccco1
InChIKey: XTOYWMZBOPJBBF-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 367.41, ALogP 5.08, HBA 5, HBD 1, PSA 67.95, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccccc1
InChIKey: UFVHQLOWDFKPIU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 1.88, HBA 3, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): Cn1c(CSc2nc3ccccc3s2)nc2ccccc21
InChIKey: HKWHBXMJRSNVSG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.44, ALogP 4.48, HBA 5, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1
InChIKey: OIRFDSRYMXFPLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.54, ALogP 2.04, HBA 5, HBD 0, PSA 75.51, QED 0.76
Compound (SMILES): CCc1ccc(Oc2cc(C)nc(N)n2)cc1
InChIKey: NSVUJDXSGNZKSL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.28, ALogP 2.72, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): CC(=O)NC(c1cc(Cl)c2ccccc2c1O)C(C)C
InChIKey: QWDUJOFSXFENER-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.78, ALogP 4.03, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1
InChIKey: DBGQSXUAQXQIQF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.66, ALogP 3.87, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)c1
InChIKey: NOVBDZFIWUWQPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.59, ALogP 5.16, HBA 6, HBD 2, PSA 71.25, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3cccc(OC)c3)=NO2)cc1
InChIKey: LBWXZAGNNOVAFH-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 340.38, ALogP 2.51, HBA 5, HBD 1, PSA 69.15, QED 0.88
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c3oc(=O)sc3c2)cc1
InChIKey: KIICIEDZFADFBK-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 450.52, ALogP 3.32, HBA 9, HBD 2, PSA 127.18, QED 0.44
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)N(CCc1ccccc1)Cc1ccccc1
InChIKey: WFVDDRNOSIGRHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.48, ALogP 4.19, HBA 6, HBD 0, PSA 98.46, QED 0.28
Compound (SMILES): COCCn1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IEURHEQLMQWVCP-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 410.52, ALogP 1.68, HBA 8, HBD 0, PSA 94.39, QED 0.46
Compound (SMILES): COc1ccccc1/C=C1\SC(NNC(=O)c2cccc(Br)c2)=NC1=O
InChIKey: VYOJOGZJAJGJEU-GDNBJRDFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1
InChIKey: UENLCWZBPKZGTK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.54, ALogP 1.98, HBA 10, HBD 1, PSA 109.38, QED 0.49
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1n[nH]c(N)n1
InChIKey: KLINSSCJGQBGHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.51, ALogP 1.75, HBA 9, HBD 3, PSA 127.62, QED 0.52
Compound (SMILES): CN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: WIXWFUFLGBEEFY-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 293.44, ALogP 2.67, HBA 3, HBD 2, PSA 40.77, QED 0.51
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O
InChIKey: JUQNTOPVXXTLDZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.4, ALogP 1.66, HBA 4, HBD 3, PSA 107.61, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C
InChIKey: XBHKYHMGDPAOBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.52, ALogP 3.79, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): Cc1ccc(C)c(NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: XMEQPEOCZZYJPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.36, ALogP 2.86, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCCN1CCOCC1
InChIKey: AVYSXCNZRVFOGQ-JLHYYAGUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.36, ALogP -0.34, HBA 7, HBD 2, PSA 104.12, QED 0.41
Compound (SMILES): CCCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1
InChIKey: OOAUYIWBTNHHMH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.86, ALogP 4.24, HBA 5, HBD 0, PSA 44.24, QED 0.43
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3)CC21
InChIKey: UZBFJYPNERAISG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 0, PSA 51.13, QED 0.88
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: QEGYBZWCKHTOFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.38, ALogP 4.19, HBA 5, HBD 2, PSA 79.78, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCC(=O)N(C)C)cc1
InChIKey: KPYANEFOYKACKM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.44, ALogP 1.92, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCOC(=O)N=C(N)Nc1nc2ccccc2s1
InChIKey: ZELFANKHJXEMGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.31, ALogP 2.18, HBA 4, HBD 2, PSA 89.6, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(c2c(Nc3cc(C)cc(C)c3)c(=O)c2=O)CC1
InChIKey: MFYAIWZKZXPKBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.42, ALogP 2.42, HBA 6, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: PKNCMDSCWRXIPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 313.47, ALogP 4.45, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1
InChIKey: NWPSVOQIUOUKSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.39, ALogP 2.08, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): CC(=O)NC(CC(=O)NC(C)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: GUWGJNUBKOGMPY-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 379.29, ALogP 4.44, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl
InChIKey: IPAHKONPBMELQU-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 406.87, ALogP 3.08, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): O=C(O)c1ccc(Cl)c(NCc2ccncc2)c1
InChIKey: VXZYALXKNRPJNL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.7, ALogP 3.05, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(Oc2ncccc2NC(=O)c2cccs2)cc1
InChIKey: LPUSHNYJNIYVNJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.46, ALogP 5.49, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCC1CCc2sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2C1
InChIKey: SJIYBYGJOSWZBE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.57, ALogP 4.66, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCN(CC)CC(C)OC(=O)c1cc(OC)c(OC)c(OC)c1.Cl
InChIKey: OUURRLVDHYOCMB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.41, ALogP 2.6, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1
InChIKey: KBSGTLFQLKRSIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.99, ALogP 4.07, HBA 7, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)c1
InChIKey: BCSFPWOHHMVJHT-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 = 10 nM (pChEMBL 8)
Descriptors: MW 429.59, ALogP 5.34, HBA 4, HBD 0, PSA 28.48, QED 0.44
Compound (SMILES): CC(C)(C)[C@H]1COC(=O)CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIKey: NCKWVECCXGBFME-JBWGPMFCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1Cl
InChIKey: CZMRQXBKRFDNOP-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 507.98, ALogP 3.07, HBA 8, HBD 2, PSA 127.45, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2ccccc2)c(C)c1
InChIKey: HITXZBKBQXCNOT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.43, ALogP 3.13, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCO)c1
InChIKey: UKBAFBKZBZUCBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.46, ALogP 1.94, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): CCn1cnc2cc(NCc3ccc(C)cc3)ccc21
InChIKey: BDERVVNCEPLYEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.36, ALogP 3.98, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1
InChIKey: JBYGUWLTBNNDCH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.23, ALogP 4.34, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1
InChIKey: LLICMSLZACINQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.55, ALogP 4.08, HBA 6, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): OC(CSc1c(Cl)cccc1Cl)CN1CCN(c2ccccc2F)CC1
InChIKey: DGLAWAKKMLEAPT-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.36, ALogP 4.41, HBA 4, HBD 1, PSA 26.71, QED 0.71
Compound (SMILES): CCCOc1ccc(C(=O)N2CCCC2)cc1OC
InChIKey: FFCARDBZCPWAAO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.34, ALogP 2.72, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CCOC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIKey: BTFYBIRTPUEOEM-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 352.27, ALogP 3.12, HBA 7, HBD 0, PSA 83.04, QED 0.67
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: XVYNNRGCPKEYRC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.49, ALogP 3.18, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
InChIKey: FTEWRCQVBINUDF-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 485.61, ALogP 3.19, HBA 6, HBD 1, PSA 89.87, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1
InChIKey: VLRMMHYVTWPNEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 546.65, ALogP 3.41, HBA 8, HBD 1, PSA 102.64, QED 0.37
Compound (SMILES): Nc1ncc(S(=O)(=O)Nc2ccc(F)cc2F)cn1
InChIKey: JDSSWQOVCRHOSB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.26, ALogP 1.14, HBA 5, HBD 2, PSA 97.97, QED 0.88
Compound (SMILES): O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(Cl)cc1.[Br-]
InChIKey: FIOWDNUXLHHRPV-UHFFFAOYSA-M
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 361.65, ALogP 4.43, HBA 1, HBD 0, PSA 20.95, QED 0.5
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2.Cl
InChIKey: INOIRFUQJKZALF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3ccc(Cl)cc3)o2)cc1
InChIKey: DEBCXZZCVABMIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.97, ALogP 4.75, HBA 4, HBD 1, PSA 74.53, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1
InChIKey: KTIXPJNQNDXBFM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.41, ALogP 3.2, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(C[S+]([O-])c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl
InChIKey: AUBZSYNZVZOFKA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.22, ALogP 4.76, HBA 2, HBD 1, PSA 52.16, QED 0.76
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)OCc1ccccc1
InChIKey: LDGARZBAUAJHNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.45, ALogP 2.08, HBA 5, HBD 2, PSA 104.39, QED 0.6
Compound (SMILES): N#CCSc1ccsc1C(=O)Nc1ccc(F)cc1
InChIKey: CJHXFUVDTRNCRD-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 292.36, ALogP 3.76, HBA 4, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CN(C(=O)CSC1=NC2C(N=N1)c1cc(Br)ccc1N2C)C1CCCCC1
InChIKey: LYJGAMSVLQTNAC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.41, ALogP 4.61, HBA 6, HBD 0, PSA 60.63, QED 0.68
Compound (SMILES): CCOc1ncccc1C(=O)OCCCC(=O)c1ccc(Br)cc1
InChIKey: RPHPLQVATYGOHI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.25, ALogP 4.06, HBA 5, HBD 0, PSA 65.49, QED 0.39
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccs1
InChIKey: GYMVPSPYGOGQDI-SSZFMOIBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.46, ALogP 3.38, HBA 6, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc3nonc23)CC1
InChIKey: XATFIYYJCVLRFH-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 409.49, ALogP 3.84, HBA 7, HBD 0, PSA 77.69, QED 0.52
Compound (SMILES): Cc1cccc(OCCNC(=S)NC(=O)c2cncc(Br)c2)c1
InChIKey: ORLTVFDSQKMYPZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.29, ALogP 2.84, HBA 4, HBD 2, PSA 63.25, QED 0.6
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCN(C2CCCCC2)CC1
InChIKey: SLAISXYDMPKPKA-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 493.66, ALogP 4.12, HBA 9, HBD 1, PSA 92.43, QED 0.53