lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1ccccc1Cl
InChIKey: BHDCTTLEASMUKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.26, ALogP 5.01, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(SCC3CN=C(c4ccc(OC)cc4)S3)nc2c1
InChIKey: WUMZOOKLRNYLLH-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 491.66, ALogP 4.52, HBA 8, HBD 0, PSA 85, QED 0.41
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F
InChIKey: JNOKWPYVPIQTQD-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.34, ALogP 3.73, HBA 5, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): S=C(CSc1ccccc1)Nc1cccc2ccccc12
InChIKey: MIVUWDBSUAOVIB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.46, ALogP 5.37, HBA 2, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CNC(=O)c1cccn1-c1ccsc1C(=O)OC
InChIKey: FFZGJXPHJKGRRR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.31, ALogP 1.68, HBA 5, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CO[C@]1(C2=NCCN2)COc2ccccc2O1
InChIKey: HQGWKNGAKBPTBX-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.25, ALogP 0.8, HBA 5, HBD 1, PSA 52.08, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1[N+](=O)[O-]
InChIKey: MNLWNMYGRCNXJU-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 342.74, ALogP 4.32, HBA 5, HBD 0, PSA 82.33, QED 0.31
Compound (SMILES): Cc1cc(O)nc(NN)n1
InChIKey: RFKCQKWRFAJRPY-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 140.15, ALogP -0.22, HBA 5, HBD 3, PSA 84.06, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2nc(C)nc(NCc3ccccc3)n2)n1
InChIKey: BXOAVGAZRAHKOK-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 294.36, ALogP 2.59, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: PNWLIGGQZQMFPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.45, ALogP 5.12, HBA 5, HBD 1, PSA 81.16, QED 0.42
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: CYTYQVPACRJHSZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.46, ALogP 3.15, HBA 7, HBD 1, PSA 118.54, QED 0.68
Compound (SMILES): COc1cc2c(C(=O)NCCCOC(C)C)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: IQMHZONKQKUEDR-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 404.51, ALogP 3.22, HBA 6, HBD 1, PSA 78.79, QED 0.62
Compound (SMILES): CC1CC(N(C(=O)C2CC2)c2ccccc2)c2ccccc2N1C(=O)C1CC1
InChIKey: KNWDGZUFTMYBGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.48, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2nc1O
InChIKey: BUJFXSGOEVXLLM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.12, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)NCc4ccco4)nc32)cc1
InChIKey: NHTKFQSVGUXBFO-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 474.59, ALogP 4.32, HBA 10, HBD 2, PSA 102.41, QED 0.22
Compound (SMILES): CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIKey: AKRPAQKETSFDFC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.43, ALogP 2.78, HBA 4, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): COc1ccccc1-c1cc2ccccc2[nH]1
InChIKey: GYUBKMFGRAIVMZ-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 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1
InChIKey: KRDTXVDRSMOVKQ-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 312.37, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)cc1
InChIKey: YNSXGMVLWFMRQN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.49, ALogP 3.48, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YFRTVLWDYNZBIR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.42, ALogP 1.6, HBA 7, HBD 2, PSA 142.7, QED 0.32
Compound (SMILES): CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OUBMGJOQLXMSNT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 226.32, ALogP 4.25, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ICSHLXOIOCNYGL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.6, ALogP 4.43, HBA 9, HBD 1, PSA 87.5, QED 0.36
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2cccc(F)c2)nc2ccccc21
InChIKey: ZYKSBMGLPBGJBF-SSZFMOIBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.3, ALogP 3.66, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1
InChIKey: GGBKVCLOHXJYCD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.87, ALogP 4.04, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): COC(=O)CC1Sc2ccccc2NC1=O
InChIKey: ZAQAENJTGPJUEZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 237.28, ALogP 1.66, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccncc1
InChIKey: IOSAGMYFYVFBKO-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 306.39, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3ccccc3n2)cc1
InChIKey: YGGPPBYCPHGFDC-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9308 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.48, ALogP 3.65, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12
InChIKey: JMIAZDVHNCCPDM-QLMFUGSGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.43, ALogP 2.06, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=C(CNc1cccc(Cl)c1)c1ccc(Br)cc1
InChIKey: YBAUDKRGULSXJG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 324.61, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1ccncc1
InChIKey: UCOQDPYKLWNFRC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 370.41, ALogP 3.96, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: PWMAWBPGXQJBRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.34, ALogP 2.22, HBA 9, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc(CCCl)cc1
InChIKey: NJMFPIVCPGHDRJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 27019 nM (pChEMBL 4.570000171661377)
Descriptors: MW 396.86, ALogP 0.92, HBA 5, HBD 4, PSA 116.4, QED 0.32
Compound (SMILES): CCCn1nnnc1NC(=O)c1ccc(C)cc1Cl
InChIKey: IWVHKAWULZFAOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 2.3, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: UDEBKOBVOYCHSY-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 474.4, ALogP 2.15, HBA 6, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1CN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2N1
InChIKey: VHQPLUILFUNHEY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 3.48, HBA 2, HBD 2, PSA 65.2, QED 0.77
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: JCODKZBVFAGZIN-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 332.4, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc2nc(N3CCCC(O)C3)c(C#N)cc2c1
InChIKey: AKQJJCHZYOVXGH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12
InChIKey: PUNBKTWSQLGVEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.79, ALogP 3.61, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: JBIFOYRZGHCSSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.61, ALogP 6.36, HBA 5, HBD 1, PSA 75.29, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1Cl
InChIKey: QGFQAXSVAZKPOI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 487.99, ALogP 5.12, HBA 5, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1cccc2cccnc12
InChIKey: QXQLIYVEURRKHO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.53, ALogP 2.86, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): O=c1cnc2cncnc2n1Cc1ccc(F)cc1
InChIKey: BLJRMALRTMCERM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.24, ALogP 1.37, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C
InChIKey: OHTQPLXIUBCWHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.54, ALogP 5.11, HBA 3, HBD 0, PSA 17.4, QED 0.57
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCC1
InChIKey: SMFHVUMOGMGCKT-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P50591
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in PPC-1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1640]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.42, ALogP 4.27, HBA 4, HBD 0, PSA 46.09, QED 0.59
Compound (SMILES): COc1cc(C2NC(S)=NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O
InChIKey: JOOFAPFINIYZPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.47, ALogP 3.55, HBA 5, HBD 4, PSA 82.95, QED 0.61
Compound (SMILES): N#Cc1sc2nc(C3CC3)cc(-c3ccccc3)c2c1N
InChIKey: CJIOKDVXIJVQQW-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 291.38, ALogP 4.29, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC2=NCCS2)cc1
InChIKey: GLSBSEGSDVHWIK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 2.36, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Cl
InChIKey: UARULYQGELQFIJ-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 406.31, ALogP 4.67, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nc5ccccc5[nH]4)n3)nc2c1
InChIKey: XWWORBHMPHQORH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5322 nM (pChEMBL 5.269999980926514)
Descriptors: MW 429.51, ALogP 4.65, HBA 8, HBD 3, PSA 112.5, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)CSc2ccccn2)c1
InChIKey: MFTVFXPJYXZUGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.35, ALogP 2.82, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)n1
InChIKey: KYXFQXDIMOJHEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.43, ALogP 3.22, HBA 8, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O
InChIKey: JDONVQNLAZAKDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.4, ALogP 3.31, HBA 6, HBD 2, PSA 68.02, QED 0.75
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: OKHZKWZTFNHWAK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.93, ALogP 3.59, HBA 6, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)Cc3cccs3)s2)c1
InChIKey: CUFXVZRSQSYLPT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.42, ALogP 3.46, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CN(C)C=O.COCCn1c(SCc2nc(O)c3c(C)c(C(=O)OC)sc3n2)nc2ccccc21
InChIKey: QQVDXRRWFOKQKN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 517.63
Compound (SMILES): COc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1
InChIKey: QEJLVHXLTGBOGR-ZRDIBKRKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.52
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UOFFMXOFBLMMIF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 421.28, ALogP 3.75, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccco2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1
InChIKey: ITDNHKFDOGWVLN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.61, ALogP 5.04, HBA 6, HBD 1, PSA 71.78, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: SYSPJRXQKDPCEF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: ISNKGMPVWYMBRJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.33, ALogP 2.72, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1cc2ccccc2o1
InChIKey: PVDOFCYXPIFXML-AATRIKPKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 2.46, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): Cc1cccc(CSc2nc3c(cc2C#N)CCC3)c1
InChIKey: BDVITLAXEORYNX-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 280.4, ALogP 4.04, HBA 3, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(SCC(=O)c2ccccc2)n1
InChIKey: GNCCDXMDOOVGGX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 4, HBA 5, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccncc1
InChIKey: TVFYMBNKTIXCGE-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 244.32, ALogP 2.81, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CCOc1ccccc1F
InChIKey: KFQHHXTVXMUBRP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.33, ALogP 4.04, HBA 3, HBD 0, PSA 37.95, QED 0.73
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: RCVYYDTXOMBKFZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.31, ALogP 1.65, HBA 6, HBD 2, PSA 127.64, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1
InChIKey: YVWFBAPLEXYSFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.39, ALogP 3.84, HBA 3, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): Clc1ccccc1CN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCC1
InChIKey: MFROXXGQCVJDFE-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 464.04, ALogP 6.29, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): C=C(C)CSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: KGEVQWWPMKPQOK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.41, ALogP 3.56, HBA 5, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): CCC(=O)Nc1cc(-c2cc3ccccc3oc2=O)ccc1OC
InChIKey: SSAAOTGIECNAOY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.35, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NC(C)c4ccccc4)c(C)nc32)cc1
InChIKey: HHCDBIRXEVPJTA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.56, ALogP 5.46, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): Cl.O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: QUJWFJNHTBKCLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of DPH solvent by liquid scintillation counting method
Measurement: Ki = 150.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccccc1C1=NOC(COC(=O)c2ccc3ccccc3n2)C1
InChIKey: CHCAVISBWJCKDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 3.59, HBA 6, HBD 0, PSA 70.01, QED 0.65
Compound (SMILES): Cc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C
InChIKey: ROXIURQQMKJYJX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 3.68, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2)c1
InChIKey: BHTHTILAYPDUAZ-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 368.84, ALogP 2.98, HBA 5, HBD 0, PSA 76.57, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)o1
InChIKey: KEXHZSHOARSLNJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.13, ALogP 3.07, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): c1ccc(-c2nc3c(ccc4ccccc43)[nH]2)nc1
InChIKey: YRZATJCSJOXHBT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: AXINTJCSUMNFQA-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 362.45, ALogP 2.55, HBA 4, HBD 0, PSA 70.83, QED 0.84
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1
InChIKey: SZMZDGRRUAMHNH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.38, ALogP 3.98, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1
InChIKey: VASRMVKSMONGSP-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 367.35, ALogP 4.63, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1
InChIKey: CNDZOPXQZSXGSK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl
InChIKey: CPYLUQVAKZRUPV-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 297.69, ALogP 3.88, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1
InChIKey: ZJHCJYYBQKUOHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.54, ALogP 3.43, HBA 5, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CCCCCCn1c(S)nnc1-c1cccs1
InChIKey: VFXXQDUIKBULRC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.42, ALogP 3.88, HBA 5, HBD 1, PSA 30.71, QED 0.64
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: OKXFPZQLPGPFOM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.34, ALogP 2.5, HBA 6, HBD 0, PSA 86.22, QED 0.59
Compound (SMILES): CC(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2
InChIKey: WPGXCVNKRVJMDY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.42, ALogP 2.72, HBA 4, HBD 2, PSA 64.92, QED 0.62
Compound (SMILES): Oc1ccc(NCc2ccc(OCc3ccccc3Cl)cc2)cc1
InChIKey: IZBIQMFFLMEQFH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)c3nc4ccccc4n3C)c(Oc3ccc(Cl)cc3)nc12
InChIKey: YTWCYDFHTBQWPK-SAPNQHFASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.92, ALogP 5.4, HBA 7, HBD 0, PSA 85.21, QED 0.33