lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccco1
InChIKey: MVXCPTMUVMYDJO-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 3.5, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: RRUSKVKQVNRAGC-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 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: YGEAMKXNJBSFEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 318.35, ALogP 3.34, HBA 5, HBD 2, PSA 92.47, QED 0.38
Compound (SMILES): C=CCC1(C)OC=Cc2nc3cc(Cl)c(Cl)cc3nc21
InChIKey: YLDXYLIQAXCEES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.18, ALogP 4.73, HBA 3, HBD 0, PSA 35.01, QED 0.75
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: QFDXKUKZUXEGTH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.75, ALogP 4.72, HBA 3, HBD 1, PSA 66.03, QED 0.76
Compound (SMILES): CC(c1cccs1)N(Cc1ccco1)C(S)=Nc1ccc(F)c(Cl)c1
InChIKey: PDMCFHIAZAWNQW-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 394.92, ALogP 6.31, HBA 3, HBD 1, PSA 28.74, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccco1
InChIKey: UUXIDMWULJIPDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.39, ALogP 2.41, HBA 5, HBD 2, PSA 101.3, QED 0.71
Compound (SMILES): CCCCCCCC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCc1ccccc1
InChIKey: UNPUUUHQFSIEDU-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 435.56, ALogP 5.07, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: YRWQWBOBZZVLQY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.43, ALogP 2.46, HBA 6, HBD 3, PSA 121.53, QED 0.6
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(=O)n(C)c1=O
InChIKey: AYSJAJQRWZRMLC-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 398.42, ALogP 0.9, HBA 8, HBD 2, PSA 129.18, QED 0.45
Compound (SMILES): C[C@](O)(c1ccccc1)c1nccc2ccccc12
InChIKey: IOKVUHVEJQSUIE-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.31, ALogP 3.49, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)NC1CCCCC1
InChIKey: SMHQSWCAIBVVPQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.01, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: PCBMMVAJNAKTOQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.42, ALogP 3.71, HBA 6, HBD 0, PSA 54.63, QED 0.56
Compound (SMILES): C=CCn1c(C)cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C
InChIKey: VFKSHSXSSYJLQM-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 340.21, ALogP 3.04, HBA 5, HBD 0, PSA 56.89, QED 0.62
Compound (SMILES): O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(Cl)cc1
InChIKey: IXTCLLLGOWHOQG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.91, ALogP 3.28, HBA 10, HBD 1, PSA 130.48, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: ZMTMSLVBPPSYST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.46, ALogP 2.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1
InChIKey: RVKJDOUICVDHKX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.49, ALogP 3.79, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nnc2ccccc21
InChIKey: ODPHLNXTZXLPQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 3.37, HBA 5, HBD 1, PSA 55.87, QED 0.62
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1
InChIKey: WBTLLPSATGFNIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.49, ALogP 5.65, HBA 4, HBD 1, PSA 69.96, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1OC
InChIKey: XAOXZEXNAMPSNP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.43, ALogP 1.83, HBA 5, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1)c1ccco1
InChIKey: CGNYESMRXPHAEY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 4.08, HBA 4, HBD 2, PSA 84.23, QED 0.85
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccoc3)ncn2)cn1
InChIKey: OBABLOVAFDRFJH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.29, ALogP 2.45, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIKey: NWSFYTGLLNZGLK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.3, ALogP 5.51, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CCOC(=O)c1oc2nc3c(cc2c1N)CCCC3
InChIKey: IGMQYXNCNGYVFW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.29, ALogP 2.47, HBA 5, HBD 1, PSA 78.35, QED 0.84
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: YRXQALNJIZRTCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.44, ALogP 2.65, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): CCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIKey: TTXBPVDVCMPYNI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.41, ALogP 2.42, HBA 4, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1
InChIKey: RGOYZLFWPWJHLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.42, ALogP 4.02, HBA 4, HBD 0, PSA 39.94, QED 0.86
Compound (SMILES): Cc1ccc(CNc2nc3ccc(C)cc3n3cnnc23)cc1
InChIKey: IOYIWROOEYGVMH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 303.37, ALogP 3.51, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): O=C(/C=C\NCC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: HAJANKFDMUFIOI-SEYXRHQNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.37, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): Cc1sc2ncnc(Oc3ccc(-n4ccnc4)cc3)c2c1C
InChIKey: LAKNYTVOZFRDLQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.39, ALogP 4.29, HBA 6, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1cccc(C(F)(F)F)c1
InChIKey: TZOJTPCNFQJMLB-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 394.32, ALogP 4.65, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCCOC(C)C)ccc21
InChIKey: SRULCRCYBIZNIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.45, ALogP 1.69, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1OC
InChIKey: DTDDPLZRALVCGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.82, ALogP 2.88, HBA 5, HBD 2, PSA 72.48, QED 0.83
Compound (SMILES): COCCn1c(=O)cnc2cnc(N(C)C)nc21
InChIKey: IADQCBVOKFJMQK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.27, ALogP -0.1, HBA 7, HBD 0, PSA 73.14, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCc3ccccc3C2)cc1
InChIKey: VARBTTPXPPJUIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.45, ALogP 3.04, HBA 5, HBD 2, PSA 104.39, QED 0.62
Compound (SMILES): O=c1cc(CSc2nc(NCc3ccccc3)c3ccccc3n2)nc2ccc(Cl)cn12
InChIKey: YUUUHELIQRXUKA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.96, ALogP 5.2, HBA 7, HBD 1, PSA 72.18, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2Cc1ccccc1
InChIKey: KTARPCYUDYCUGZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.54, ALogP 4.03, HBA 6, HBD 0, PSA 52.93, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GXCXPPQJIBHPGS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6439.16 nM (pChEMBL 5.190999984741211)
Descriptors: MW 498.49, ALogP 5.74, HBA 6, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): CC1CCc2c(sc3ncnc(NCCCOC(C)C)c23)C1.Cl
InChIKey: JRBZBURKMLQNSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.47, ALogP 4.04, HBA 5, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1OC
InChIKey: NZFJEFQKVNNZGQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.45, ALogP 4.43, HBA 5, HBD 0, PSA 47.48, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C.O=S(=O)(O)O
InChIKey: LLIODTIILSCNOH-UQKHFXBCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIKey: VYSSKWMFBOAZMB-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 421.93, ALogP 4.07, HBA 6, HBD 0, PSA 71.86, QED 0.6
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)ccc1OC(C)=O
InChIKey: KTBHDQNJXBFQRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.5, ALogP 3.29, HBA 7, HBD 1, PSA 97.66, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: XGPHKVLUKBWVRQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 564.98, ALogP 2.9, HBA 9, HBD 2, PSA 129.89, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1
InChIKey: HENJOABPYIXRJA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 343.45, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(C)cc1
InChIKey: PXBLKWLLBSFBBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.51, ALogP 6.2, HBA 4, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: FSLOLRKVZPTMHC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 299.76, ALogP 4.67, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc21
InChIKey: LVEZDOXGQPINIQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.39, ALogP 2.74, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: MKAQNCQFDNJLCO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.86, ALogP 4.48, HBA 6, HBD 1, PSA 89.21, QED 0.58
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(c2ccccc2F)CC1
InChIKey: BTFWWCSIUIRSSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.57, ALogP 3.24, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: AGCULGAKHCAUSH-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 432.48, ALogP 4.55, HBA 6, HBD 1, PSA 92.87, QED 0.53
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VIWHJKLNIPLSOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.5, ALogP 0.62, HBA 7, HBD 2, PSA 131.11, QED 0.55
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JRJIWLQGIDGVJV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.43, ALogP 3.38, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: DDYXTFBCRDALEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.55, ALogP 2.44, HBA 8, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): c1ccc(-n2ncc(-c3nn[nH]n3)n2)cc1
InChIKey: SGEBOFZTVYARIF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.2, ALogP 0.45, HBA 6, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1
InChIKey: XOKSIXCUIXVKDG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.44, ALogP 3.31, HBA 4, HBD 2, PSA 66.89, QED 0.85
Compound (SMILES): CCOCCCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: SZVGEQNYIOLYJN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.4, ALogP 2.07, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): CCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: DLGXICBALSTXSJ-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 407.5, ALogP 3.9, HBA 5, HBD 0, PSA 82.83, QED 0.44
Compound (SMILES): COc1ccc(N=C(S)Nc2cc(C)ccn2)c(OC)c1
InChIKey: KRSORPCRAASEDE-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 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: FEYIQDUSEQEAQQ-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 383.41, ALogP 2.64, HBA 8, HBD 1, PSA 100.39, QED 0.67
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C#N)CCCl)n1
InChIKey: JEEADXKLIDPBCQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.74, ALogP 0.53, HBA 7, HBD 0, PSA 72.18, QED 0.44
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CIOAJOQLXNPPEI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.92, ALogP 4.06, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): Cn1c(SCc2ccc(F)cc2)nnc1-c1cccs1
InChIKey: PTBOVXACVWXRBG-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 305.4, ALogP 3.98, HBA 5, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21
InChIKey: VVBHFDONSYSNHM-BDTNDASRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.47, ALogP 3.24, HBA 5, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
InChIKey: NKHJSXMQORSKSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.46, ALogP 1.4, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: XEBRRPVKJKMNKG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.85, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=C1CCCC=C1[C@@H](O)COCc1ccccc1
InChIKey: JXAJQWAQLUWDOE-HNNXBMFYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 2.24, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccco1
InChIKey: KDUFPSSPSXBWHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.41, ALogP 3.92, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIKey: HOQITGNXLUTLNE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)n2)CC1
InChIKey: YNTFCSYNOLTOOA-MDZDMXLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.82, ALogP 3.1, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2cc3ccccc3cc2O)c1
InChIKey: BWXSBAZIOOCVIO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.54, ALogP 2.43, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(OC)c1
InChIKey: ARIMUOAESKSPMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
InChIKey: NELFVCYPOVDLKP-XHLNEMQHSA-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 561.15, ALogP 5.39, HBA 5, HBD 1, PSA 55.89, QED 0.3
Compound (SMILES): Cc1cc(Cl)cc(Br)c1OCCCCn1cncn1
InChIKey: VGMFXCMLXNZUJD-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 344.64, ALogP 3.86, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c1n2C
InChIKey: MKWMMOWYGMZVTJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 387.49, ALogP 2.71, HBA 7, HBD 0, PSA 73.96, QED 0.54
Compound (SMILES): Cc1nnc(SCc2ccc(F)cc2)s1
InChIKey: MJJRSYAKOCJHOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.33, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: FBKXMUJLHIWBRY-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.28, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(C)(C)SCCNC(=O)c1ccccc1
InChIKey: VNVDPAPNZKLPEU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 237.37, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCn1cnc2cc(NCc3ccc(OC)cc3)ccc21
InChIKey: BTUKXUOJPKBPIP-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 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2
InChIKey: CXXKLSGXAQMAGZ-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 246.29, ALogP 2.05, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: GAROWWWMANTEFU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.99, ALogP 5.49, HBA 4, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2N2CCNCC2)cc1
InChIKey: BDMAQWDKNOAJKG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.39, ALogP 1.25, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1
InChIKey: CGRBGEGNEXDWIP-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 322.2, ALogP 3.79, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): Cc1cccc(-c2nnc(SCc3cc(=O)c4c(C)cc(C)cc4[nH]3)[nH]2)c1
InChIKey: YAONIJWDWSGNML-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.49, ALogP 4.53, HBA 4, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): C=CCn1c(SCC(C)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: DRPPPZKGJLSPLZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 3.89, HBA 7, HBD 0, PSA 65.1, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)CC1
InChIKey: HECFHHJKMJXGKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.61, ALogP 3.44, HBA 10, HBD 1, PSA 106.42, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)SC1=S
InChIKey: RARMXMDEVBVFSN-WEVVVXLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 1.67, HBA 5, HBD 2, PSA 94.91, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cccs1
InChIKey: OENYAGZGZMOEBU-WJDWOHSUSA-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 339.42, ALogP 3.93, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1
InChIKey: DKQGXPZWFMKDAF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.47, ALogP 2.46, HBA 4, HBD 2, PSA 88.41, QED 0.72
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc(C2CCCCC2)nc2ccccc12
InChIKey: MBMXLACYDMNHQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.48, ALogP 4.1, HBA 7, HBD 1, PSA 93.8, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2
InChIKey: DZFFJXWRIOZAFE-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 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38