lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cnc(CSc3ncnc4sccc34)o2)cc1
InChIKey: IAAOEYCSJTZNIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.42, ALogP 4.64, HBA 6, HBD 0, PSA 51.81, QED 0.4
Compound (SMILES): CNc1ccccc(C(=O)/C=C/c2ccccc2OC)c1=O
InChIKey: VCRCMBDSDSYJIU-VAWYXSNFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.34, ALogP 2.99, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccc(OC)cc1
InChIKey: MYLLHPVLIARBIU-DTQAZKPQSA-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 442.45, ALogP 5.36, HBA 7, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-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 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): O=C1CC(Sc2nc[nH]n2)C(=O)N1c1ccccc1
InChIKey: VLSAMKRKIRBAKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.31, ALogP 1.23, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIKey: QXFHLLATYJOLGL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.4, ALogP 3.56, HBA 5, HBD 1, PSA 79.89, QED 0.69
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
InChIKey: AVMJNCJSYBFURN-WBVHZDCISA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.79, ALogP 2.65, HBA 6, HBD 0, PSA 77.43, QED 0.75
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: OZTUFEIVQLWZFW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.82, ALogP 3.48, HBA 8, HBD 0, PSA 114.71, QED 0.49
Compound (SMILES): Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: JGAHOXQWNVTLNQ-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 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
InChIKey: PHXUNYFRKSYNRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.28, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): Oc1ccc(N=Nc2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 7252 nM (pChEMBL 5.139999866485596)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: FESYXZABNCGZDN-WJDWOHSUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.49, ALogP 3.82, HBA 6, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: HGJLHHKDLAESDK-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 349.5, ALogP 5.06, HBA 1, HBD 3, PSA 40.18, QED 0.35
Compound (SMILES): Cc1cccn2cc(-c3ccc(F)cc3)nc12
InChIKey: UDBRHPCMIXCPEW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 226.25, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cnc(C)cn4)c3c2)c1
InChIKey: HWQKXWWKSLBGGN-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 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCc3ccccc3)c2n1
InChIKey: QPLPFSZWBJAVGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.47, ALogP 3.6, HBA 7, HBD 0, PSA 74.83, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccoc5)cc34)c2c1
InChIKey: SJVJITRWOMJEOI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 5.03, HBA 5, HBD 2, PSA 75.97, QED 0.43
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: IUWLVODOLJPCEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.47, ALogP 1.67, HBA 9, HBD 1, PSA 104.66, QED 0.54
Compound (SMILES): O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-YADOHIMWSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): COC1=CC(=O)C(C(=O)c2ccccc2)=CC1=O
InChIKey: KCINGKZYPYEEGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.23, ALogP 1.48, HBA 4, HBD 0, PSA 60.44, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccc(-c4ccccc4)cc2)C3)cc1
InChIKey: HGMNYXQXZSTYQL-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 412.53, ALogP 5.1, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1
InChIKey: SOOYVNXZKZVAKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.44, ALogP 4.9, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: KSKSWFATSGKSET-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.85, ALogP 4.13, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: ZURHVORMYDPXED-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.5, ALogP 2.32, HBA 9, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIKey: QDTYIVZFHWTUGU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.44, ALogP 4.38, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1
InChIKey: PIIUPWCGTSCLSW-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 327.4, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: QEKJUDMEUXQWLD-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: RTRVTKGGQPRLBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.31, ALogP 3.42, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): O=C(NCc1cccs1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: GCEXAEIQIGRZQJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6658 nM (pChEMBL 5.179999828338623)
Descriptors: MW 400.85, ALogP 2.62, HBA 8, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nsc1S
InChIKey: KQXQFBZPLYAJCK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67016 nM (pChEMBL 4.173999786376953)
Descriptors: MW 203.29, ALogP 1.92, HBA 5, HBD 1, PSA 39.19, QED 0.59
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BVCGEJZBGDARKR-ACCUITESSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.44, ALogP 4.11, HBA 6, HBD 2, PSA 108.3, QED 0.36
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: ODERBZFANUDJQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccc(OC)cc1
InChIKey: MYLLHPVLIARBIU-DTQAZKPQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.45, ALogP 5.36, HBA 7, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 42860 nM (pChEMBL 4.369999885559082)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): O=C1CC(Sc2nc[nH]n2)C(=O)N1c1ccccc1
InChIKey: VLSAMKRKIRBAKL-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 274.31, ALogP 1.23, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
InChIKey: AVMJNCJSYBFURN-WBVHZDCISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 386.79, ALogP 2.65, HBA 6, HBD 0, PSA 77.43, QED 0.75
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: OZTUFEIVQLWZFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 3.48, HBA 8, HBD 0, PSA 114.71, QED 0.49
Compound (SMILES): Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: JGAHOXQWNVTLNQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
InChIKey: PHXUNYFRKSYNRN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.28, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): Oc1ccc(N=Nc2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 21096 nM (pChEMBL 4.679999828338623)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: FESYXZABNCGZDN-WJDWOHSUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 31820 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 3.82, HBA 6, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): Cc1cccn2cc(-c3ccc(F)cc3)nc12
InChIKey: UDBRHPCMIXCPEW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 226.25, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccoc5)cc34)c2c1
InChIKey: SJVJITRWOMJEOI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 5.03, HBA 5, HBD 2, PSA 75.97, QED 0.43
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: IUWLVODOLJPCEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.47, ALogP 1.67, HBA 9, HBD 1, PSA 104.66, QED 0.54
Compound (SMILES): COC1=CC(=O)C(C(=O)c2ccccc2)=CC1=O
InChIKey: KCINGKZYPYEEGX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.23, ALogP 1.48, HBA 4, HBD 0, PSA 60.44, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccc(-c4ccccc4)cc2)C3)cc1
InChIKey: HGMNYXQXZSTYQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.53, ALogP 5.1, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1
InChIKey: SOOYVNXZKZVAKT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.44, ALogP 4.9, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: ZURHVORMYDPXED-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.5, ALogP 2.32, HBA 9, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIKey: QDTYIVZFHWTUGU-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 366.44, ALogP 4.38, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1
InChIKey: PIIUPWCGTSCLSW-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  12920 nM (pChEMBL 4.888999938964844)
Descriptors: MW 327.4, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: RTRVTKGGQPRLBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.31, ALogP 3.42, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): O=C(NCc1cccs1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: GCEXAEIQIGRZQJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6658 nM (pChEMBL 5.179999828338623)
Descriptors: MW 400.85, ALogP 2.62, HBA 8, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BVCGEJZBGDARKR-ACCUITESSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  19470 nM (pChEMBL 4.710999965667725)
Descriptors: MW 448.44, ALogP 4.11, HBA 6, HBD 2, PSA 108.3, QED 0.36
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: ODERBZFANUDJQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
InChIKey: AVMJNCJSYBFURN-WBVHZDCISA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 386.79, ALogP 2.65, HBA 6, HBD 0, PSA 77.43, QED 0.75
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: OZTUFEIVQLWZFW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.82, ALogP 3.48, HBA 8, HBD 0, PSA 114.71, QED 0.49
Compound (SMILES): Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: JGAHOXQWNVTLNQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): Oc1ccc(N=Nc2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 21770 nM (pChEMBL 4.659999847412109)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O
InChIKey: FESYXZABNCGZDN-WJDWOHSUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.49, ALogP 3.82, HBA 6, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccoc5)cc34)c2c1
InChIKey: SJVJITRWOMJEOI-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 384.44, ALogP 5.03, HBA 5, HBD 2, PSA 75.97, QED 0.43
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1
InChIKey: SOOYVNXZKZVAKT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 4.9, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: ZURHVORMYDPXED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.5, ALogP 2.32, HBA 9, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIKey: QDTYIVZFHWTUGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.44, ALogP 4.38, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BVCGEJZBGDARKR-ACCUITESSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.44, ALogP 4.11, HBA 6, HBD 2, PSA 108.3, QED 0.36
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: ODERBZFANUDJQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
InChIKey: AVMJNCJSYBFURN-WBVHZDCISA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 386.79, ALogP 2.65, HBA 6, HBD 0, PSA 77.43, QED 0.75
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: OZTUFEIVQLWZFW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4717 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.82, ALogP 3.48, HBA 8, HBD 0, PSA 114.71, QED 0.49
Compound (SMILES): Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: JGAHOXQWNVTLNQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.67, ALogP 2.03, HBA 5, HBD 1, PSA 69.1, QED 0.71
Compound (SMILES): Oc1ccc(N=Nc2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccoc5)cc34)c2c1
InChIKey: SJVJITRWOMJEOI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.44, ALogP 5.03, HBA 5, HBD 2, PSA 75.97, QED 0.43
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1
InChIKey: SOOYVNXZKZVAKT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.44, ALogP 4.9, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: ZURHVORMYDPXED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.5, ALogP 2.32, HBA 9, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIKey: QDTYIVZFHWTUGU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.44, ALogP 4.38, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: ODERBZFANUDJQA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61