lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1
InChIKey: SHLZAWNZYJZEBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.43, ALogP 3.21, HBA 7, HBD 0, PSA 69.21, QED 0.7
Compound (SMILES): Fc1ccc(Nc2nc(Oc3ccccc3F)nc(N3CCCC3)n2)cc1
InChIKey: RZGPJFSPFZEUHP-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 369.38, ALogP 4.29, HBA 6, HBD 1, PSA 63.17, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cnccn1
InChIKey: RMSMPKCSURUXEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.25, ALogP 1.5, HBA 5, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): COc1cc2nc(S)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC
InChIKey: MSIPHWLIMMKGCR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.47, ALogP 2.64, HBA 9, HBD 1, PSA 79.36, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PBUBISCXZLZUAF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 2.03, HBA 5, HBD 2, PSA 115.56, QED 0.74
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc1
InChIKey: NEGBMLYEHUZFOB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 2.86, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FOVJULHTQMOCFQ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 12403 nM (pChEMBL 4.909999847412109)
Descriptors: MW 318.31, ALogP 1.38, HBA 7, HBD 0, PSA 71.05, QED 0.73
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21
InChIKey: JYINQPZBMPVSQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.43, ALogP 1.91, HBA 4, HBD 2, PSA 81.75, QED 0.85
Compound (SMILES): O=C(NCc1cccs1)c1ccccc1[N+](=O)[O-]
InChIKey: VAYWSXCVLYIMRH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.29, ALogP 2.59, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12
InChIKey: JULKRWQEUZAEBA-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 434.49, ALogP 3.31, HBA 6, HBD 0, PSA 77.84, QED 0.56
Compound (SMILES): CC(C)Oc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: HUTUBDXRWSWVKW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.77, ALogP 4.74, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Cc1cc2oc(=O)cc(Cn3ncc(Cl)c(Cl)c3=O)c2cc1Cl
InChIKey: UMHWLKJFKVMLSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.61, ALogP 3.67, HBA 5, HBD 0, PSA 65.1, QED 0.64
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)cc1
InChIKey: HBQQGQULGGWHRY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.49, ALogP 2.99, HBA 4, HBD 1, PSA 71.41, QED 0.89
Compound (SMILES): Nc1nc(O)c2c(n1)N=C1C(=C(O)c3ccccc31)C2c1cccc2ccccc12
InChIKey: AOBBEXPMCJZKRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.42, ALogP 4.47, HBA 6, HBD 3, PSA 104.62, QED 0.44
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1
InChIKey: HQARURAFRMDIOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.3, ALogP 2.68, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)SC1=S
InChIKey: MOQGNPLRXWWHSS-FOWTUZBSSA-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 385.47, ALogP 4.15, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: SUJZOJZVJMWSMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.4, ALogP 2.98, HBA 9, HBD 0, PSA 79.36, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N(C)Cc2ccc(C)o2)cc1OC1CCN(C(C)=O)CC1
InChIKey: OSSGFOKHKWINKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 3.26, HBA 5, HBD 0, PSA 72.22, QED 0.74
Compound (SMILES): CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: GHYKUISBLXDTNU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 2.93, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): O=C(c1nnc(-c2ccncc2)o1)c1ccccc1Cl
InChIKey: BIEGNNIKGRAQBF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.69, ALogP 3.02, HBA 5, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: YCYWOOHNDXANFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.43, ALogP 3.06, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): NC(=O)C1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: QHYPPQIFEARGQB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 1.14, HBA 4, HBD 1, PSA 79, QED 0.9
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc2ccccc2n1
InChIKey: ZFSRUYACTOGADA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.32, ALogP 2.15, HBA 7, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(COc4ccccc4C)n3C)cc2s1
InChIKey: TYJHRYUEVLPSNS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 570.77, ALogP 5, HBA 10, HBD 1, PSA 102.24, QED 0.24
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1
InChIKey: FHBHITIGBFKHCR-VOTSOKGWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  6926 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.5, ALogP 3.06, HBA 7, HBD 1, PSA 118.79, QED 0.59
Compound (SMILES): O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(O)c1)C(=O)N(c1cccc(O)c1)C3=O
InChIKey: SEMFLPWCOKACHM-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 450.41, ALogP 3.85, HBA 6, HBD 2, PSA 115.22, QED 0.45
Compound (SMILES): Cc1cccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1C
InChIKey: JYRHYNGCRPJNJK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.49, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): Cc1ccccc1-n1ncc2c(SCC(=O)N3c4ccccc4CC3C)ncnc21
InChIKey: RMEJZDXNPJNPSY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 4.19, HBA 6, HBD 0, PSA 63.91, QED 0.37
Compound (SMILES): Cc1ccc(-c2csc3nc4cc(C(=O)NC5CCC(O)CC5)ccc4c(=O)n23)cc1
InChIKey: NOWOGPABUNPLDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.53, ALogP 3.92, HBA 6, HBD 2, PSA 83.7, QED 0.51
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: KEBJWSTXNPEXCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.43, ALogP 1.51, HBA 10, HBD 1, PSA 118.78, QED 0.58
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1
InChIKey: RASUEEDIWLKAIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.53, ALogP 0.7, HBA 7, HBD 2, PSA 121.93, QED 0.74
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCC3
InChIKey: ANEUBQIMGDFSON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.57, ALogP 4.58, HBA 7, HBD 0, PSA 47.78, QED 0.36
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1
InChIKey: LORXIWGWTUVMEJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.38, ALogP 2.89, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1OC
InChIKey: YBQSGAINPVKUBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: MBOBARGSZDRKCF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.61, ALogP 2.58, HBA 8, HBD 1, PSA 124.59, QED 0.24
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: WUYCREQUAMASJX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.42, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccc2ccccc2c1CN1CCCC(CO)C1
InChIKey: CERNYGYBEWSHHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.39, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(C2CCCCC2)CC1
InChIKey: LMKWSCZNBDTNAU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13900 nM (pChEMBL 4.85699987411499)
Descriptors: MW 385.42, ALogP 2.79, HBA 6, HBD 0, PSA 96.9, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)cc1
InChIKey: NIXANVSFKYDSKY-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 354.28, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1
InChIKey: JOCGPVJJXSYEAL-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 342.01, ALogP 1.56, HBA 3, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): NC(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIKey: ZTUGRDYPJSYGCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 2.6, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: WCKMBPGMXKRSFJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.5, ALogP 2.86, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc1
InChIKey: QKDMCYVRFMPKIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.68, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)C2CCS(=O)(=O)C2)cc1
InChIKey: WXBORFSVKCGRBL-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 459.95, ALogP 3.89, HBA 5, HBD 0, PSA 84.66, QED 0.59
Compound (SMILES): Clc1ccc(C2=CSC3=Nc4cccc5cccc(c45)N23)cc1
InChIKey: QRFUTURFHZKKPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.83, ALogP 6.05, HBA 3, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NC(=O)CN3CCC(C)CC3)c(OC)c2)ccc1NC(=O)CN1CCC(C)CC1
InChIKey: IFTVHBUALUVCIO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.69, ALogP 4.71, HBA 6, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CNC(=O)c1sccc1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIKey: YWYFAZSQPIENFY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.28, ALogP 3.39, HBA 4, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(=S)n(CC)c1NC(=O)c1ccccc1C
InChIKey: JBSGFAANBSLJTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.47, ALogP 4.04, HBA 6, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): Cc1cccc2nc(-c3cccc(NC(=O)Cc4ccccc4)c3)cn12
InChIKey: WQGHOTYFVFGGJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.41, ALogP 4.49, HBA 3, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cn1cnc2ccccc21
InChIKey: IERFCUSVWRZGIK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.57, ALogP 4.85, HBA 5, HBD 1, PSA 80.37, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChIKey: NRHMKIHPTBHXPF-TUJRSCDTSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): Cn1c(=O)n(C)c2cc(C(=O)c3ccccc3)ccc21
InChIKey: LFYCNQSFDUQWME-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 2.11, HBA 4, HBD 0, PSA 44, QED 0.67
Compound (SMILES): COCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: TZYCAUWQUPXSOQ-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 368.46, ALogP 3.86, HBA 5, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccccc2F)n1CCc1ccccc1
InChIKey: LHYXZHDRACAFRA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 5.22, HBA 6, HBD 0, PSA 56.74, QED 0.39
Compound (SMILES): CC(C)Cc1nc2oc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2
InChIKey: RBJGUIWGDFBRMK-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 409.53, ALogP 3.59, HBA 7, HBD 1, PSA 76.31, QED 0.6
Compound (SMILES): CN(Cc1cccnc1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIKey: ZBIQOYJLBQIIEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.4, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.52
Compound (SMILES): Cn1c(C(=O)OC(C(=O)NCC2CCCO2)c2cccnc2)cc2sccc21
InChIKey: WEKVSVGTEWJQEU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.47, ALogP 2.83, HBA 7, HBD 1, PSA 82.45, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: LKOXXQRVKNYTEP-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 447.51, ALogP 1.76, HBA 7, HBD 1, PSA 97.41, QED 0.72
Compound (SMILES): Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1
InChIKey: RJLDNQFALOLSGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.44, ALogP 3.44, HBA 6, HBD 1, PSA 82.45, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: QFBSTUWWRSFDJH-NTEUORMPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.42, ALogP 4.95, HBA 5, HBD 1, PSA 93.82, QED 0.34
Compound (SMILES): Cc1sc2c(c1C)CN(Cc1ccncc1)CN2C(=O)c1ccco1
InChIKey: XVIRJCHXURZDMW-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 353.45, ALogP 3.97, HBA 5, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)s3)ccc2N2CCOCC2)cc1
InChIKey: JJHBJYCUQGRICG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.6, ALogP 3.95, HBA 7, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIKey: MJYRMLLWMCTTIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 2.89, HBA 5, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3
InChIKey: MJKBTJVPGNRKMX-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 310.38, ALogP 2.53, HBA 5, HBD 2, PSA 94.89, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: SVPOBAZNHFTGDV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(C)c2)C3)cc1
InChIKey: FJJZIDAYYKUCTC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.53, ALogP 4.71, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(S)n2)cc1
InChIKey: VTJUTVFOBSHNSS-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 221.24, ALogP 2.27, HBA 4, HBD 2, PSA 71.82, QED 0.46
Compound (SMILES): O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1ccco1
InChIKey: ZKQCCNKYYIXCEG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.25, ALogP 3.56, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CN1CCN(CC#CCC(O)(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: IWNXMGLPXVQBNM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.46, ALogP 2.56, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCN(C(S)=Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccc2ccccc12
InChIKey: LXFZZBCVLTYOFO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.05, ALogP 4.96, HBA 4, HBD 1, PSA 62.21, QED 0.31
Compound (SMILES): CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: OCVHNRLYRKDDFL-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 320.22, ALogP 4.37, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCSCC1
InChIKey: NCRSITDRLINBPG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.51, ALogP 3.11, HBA 7, HBD 0, PSA 59.73, QED 0.71
Compound (SMILES): COCCCNC(=O)c1cccc(C(=O)NCCCOC)c1
InChIKey: YNFJKRPHYAIRMA-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 308.38, ALogP 1.22, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)sc1C
InChIKey: MISFPUGZEDHCHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.38, ALogP 2.56, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C
InChIKey: IRUJXVMQCFEDCT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.77, ALogP 2.3, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccccc1N=C(S)NCCc1c[nH]c2ccccc12
InChIKey: IGCCNGTXITUOTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.44, ALogP 3.93, HBA 2, HBD 3, PSA 49.41, QED 0.38
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(Cl)nc12
InChIKey: GRPNAYGQWRHKDA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.63, ALogP 1.47, HBA 4, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Fc1ccccc1C1CCN(Cc2nc(CC3CC3)no2)C1
InChIKey: XCJNXNYEHPXUMN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.36, ALogP 3.15, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): Cn1nccc1C(=O)N(CCN1CCCCC1)CC1CCCN(C2CCCC2)C1
InChIKey: XXGSUCZXDYOJPX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.6, ALogP 3, HBA 5, HBD 0, PSA 44.61, QED 0.7
Compound (SMILES): COCCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: NCOLQLFPIVNENP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 439.53, ALogP 1.41, HBA 7, HBD 1, PSA 110.85, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)CC(Sc2nc(C)cc(C)n2)C1=O
InChIKey: MRGWLTFYAOXDIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.41, ALogP 2.53, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIKey: DNHRVOGULBYEDC-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 296.71, ALogP 2.53, HBA 4, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1N1C(=O)Nc2ccccc2N1O
InChIKey: JXGFRGUOWBAYAC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.41, ALogP 4.36, HBA 6, HBD 2, PSA 82.11, QED 0.66
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: ROVJFSWIJCGWNC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.53, ALogP 4.2, HBA 7, HBD 1, PSA 94.2, QED 0.21
Compound (SMILES): CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: PYMPOUVCFQXMEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.35, ALogP 2.33, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1
InChIKey: PNWPEAGOSOWIPR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.37, ALogP 2.06, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: OTWHINLHPBWSDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.53, ALogP 2.99, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: YFGOBNGQMGHQTH-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 442.54, ALogP 1.52, HBA 7, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2sccc2C#N)CC1
InChIKey: WBNKFYUTBMSFAE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 33622.82 nM (pChEMBL 4.46999979019165)
Descriptors: MW 322.39, ALogP 1.33, HBA 6, HBD 1, PSA 85.67, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(CCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: KSZVKJDRVNASKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.27, ALogP 1.29, HBA 8, HBD 0, PSA 141.89, QED 0.56