lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIKey: IKMAGILBALHHQY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.41, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCC(C)c1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: BOTHQZDCJHFCPZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.53, ALogP 5.47, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: RGSLYFVYRJABDN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CC(C)c1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: ZGEPBEZNBKLBQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.42, ALogP 4.52, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc12.Cl
InChIKey: HHQWPZJDRRELGB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.62, ALogP 5.42, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: XTZFJILBZYFWTA-CQSZACIVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.44, ALogP 3.33, HBA 5, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: RZNFQZYLTPTKNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.23, ALogP 4.73, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1
InChIKey: WPNRKSLKGMWAJF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.35, ALogP 2.73, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CCc1c2c(nc3cccc(C(C)C)c13)-c1cccc(=O)n1C2
InChIKey: RUGKMAFTFDWTJG-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 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1
InChIKey: UHJQIWYGQGENTI-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 337.45, ALogP 3.83, HBA 4, HBD 2, PSA 82, QED 0.75
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(O)nc2c1
InChIKey: WINQACFRSJBHQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.56, ALogP 4.68, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1
InChIKey: DAMWJDUSFGFSBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.55, ALogP 2.63, HBA 7, HBD 0, PSA 89.29, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc(NO)nc2)cc1
InChIKey: WYIJGMIZURWDMH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.2, ALogP 1.85, HBA 6, HBD 2, PSA 101.18, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: OMFZBNNMFYZSHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.47, ALogP 2.32, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): Fc1ccc(C2c3cccn3CCN2C(S)=Nc2cccc(Br)c2)cc1
InChIKey: XDDCEHSXZIYQLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(NC(S)=Nc2ccc(F)cc2)cc1
InChIKey: MLEJCMBLQQWZQP-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 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OCc4ccccc4)nc32)c1
InChIKey: PVWHDIAJYSFNBO-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.43, ALogP 3.13, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CCC1C(C#N)=C(SC)N=C2CC(C)(C)CC(O)=C21
InChIKey: PZXWRNBBQBUCBU-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 276.4, ALogP 4.2, HBA 4, HBD 1, PSA 56.38, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZXNOSPMPGHQIIB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.48, ALogP 2.03, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): Cc1nc2sc(C(=O)OC(C)C)c(N)c2c(C)c1C
InChIKey: ZLTQVZYVPSPXQX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.38, ALogP 3.37, HBA 5, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Nc1cc(-c2ccccc2)cnc1O
InChIKey: JSSSQWQWNRHJCZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 186.21, ALogP 2.04, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: UKRUVKDTLCRXNL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.21, ALogP 3.74, HBA 3, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)ccc1F
InChIKey: STZKTXRCRFJHCP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.88, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccncc1
InChIKey: WPFJZQHOBSOUFZ-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 415.47, ALogP 1.93, HBA 7, HBD 2, PSA 106.62, QED 0.5
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: LWSGGBWBLKIKAG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 557.68, ALogP 4.56, HBA 7, HBD 1, PSA 104.73, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: DJSZRCMWDDNULT-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 329.78, ALogP 4.47, HBA 3, HBD 1, PSA 55.37, QED 0.73
Compound (SMILES): O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(F)c(F)cc2c1=O
InChIKey: HXOKIQCTQSFSFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.34, ALogP 3.85, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1
InChIKey: UDSNOORISARPQX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.83, ALogP 4.56, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Clc1cccc(OCCN2CCN(CCOc3cccc(Cl)c3)CC2)c1
InChIKey: HTESIOSNBHFBPG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.33, ALogP 4.07, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: IIAHUDXQGBQWKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.25, ALogP 4.35, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21
InChIKey: HZDWUFVPOVFKQF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.36, ALogP 1.45, HBA 6, HBD 1, PSA 96.8, QED 0.62
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3cccnc3)cc2)no1
InChIKey: QLZBHFACODODDB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1
InChIKey: RZYSPXGJWXYPRK-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 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: GIBYBGGRZZHPJA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 4, HBA 9, HBD 1, PSA 100.64, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(N)c2ccccc2CC1C1CCCC1
InChIKey: UIALCWQVKYXNPS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.39, ALogP 3.28, HBA 3, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCCc1nnc(NC(=O)c2cccs2)s1
InChIKey: XPOWPQQCGDCUCO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.35, ALogP 2.8, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(O)nc2cc1C
InChIKey: WAJDHSGOJYKBSX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.56, ALogP 2.55, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(S)n2C)cc1
InChIKey: MYBRNSIBHZNBGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.29, ALogP 2.08, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CC(OC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)C(=O)c1ccccc1
InChIKey: MRUWHASBVVNYNC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.46, ALogP 3.65, HBA 5, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc2ccccc12
InChIKey: NDWUIZBWDDNPSM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.44, ALogP 4.64, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1C
InChIKey: SZGGOROSUOEIDU-JXAWBTAJSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): CCC(C)NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: ANFMUIACLPLZNE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 372.51, ALogP 5.55, HBA 2, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIKey: KKUDDOGQFHDNQS-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.41, ALogP 5.17, HBA 6, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: RQVXFYPYQJDMNE-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 375.34, ALogP 3.01, HBA 5, HBD 1, PSA 104.89, QED 0.54
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(F)c2)ccc1F
InChIKey: QADGTNXHDXLRJC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.5, ALogP 4.48, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc(Br)ccc1Cl
InChIKey: NMZCCXMWEORAPM-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 533.25, ALogP 5.97, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(S)=NC(C)(C)CC3C)CC2)c1
InChIKey: MKJCSPFRARCDKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.58, ALogP 3.11, HBA 4, HBD 1, PSA 39.15, QED 0.81
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1
InChIKey: MAJWJZLEYORSBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.6, ALogP 5.22, HBA 6, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: RWRYZFKBHPZNSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.84, ALogP 6.06, HBA 5, HBD 1, PSA 81.16, QED 0.39
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc3ccccc3c(=O)n21
InChIKey: FQLWPRIXQKTKDA-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 276.34, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIKey: NMFDDJXMAFNHAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.9, ALogP 5.13, HBA 4, HBD 1, PSA 68.39, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NUMCRIOOLGEOTN-TUDCREIJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 583.66, ALogP 4.85, HBA 6, HBD 0, PSA 84.99, QED 0.29
Compound (SMILES): CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: KUYYOXODJIMUIN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.49, ALogP 4.07, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1nccs1
InChIKey: ZJQDZYGXORTRFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.48, ALogP 4.48, HBA 6, HBD 1, PSA 67.77, QED 0.41
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIKey: RDSFPZAAUOHFSZ-SUVHSNFVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.61, ALogP 5.08, HBA 6, HBD 1, PSA 97.83, QED 0.3
Compound (SMILES): Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1
InChIKey: UEHDDFIWOAZFQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.42, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)s1
InChIKey: ABSCDJBZRCWAFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.42, ALogP 3.41, HBA 3, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3F)CC2)cc(OC)c1O
InChIKey: KSNVNEBRVGXBPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.4, ALogP 2.87, HBA 5, HBD 1, PSA 45.17, QED 0.9
Compound (SMILES): CCc1ccc(N2C(=O)c3sc4nnc(-c5ccccc5)c(=O)n4c3C2=O)cc1
InChIKey: UZPXTJQGCSSNCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 3.18, HBA 7, HBD 0, PSA 84.64, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1.Cl
InChIKey: SEMFWFZGNZOWMF-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 434.5, ALogP 2.66, HBA 5, HBD 2, PSA 94.74, QED 0.6
Compound (SMILES): CCc1ccc2nc(O)c(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)cc2c1
InChIKey: CZMDPSYGJSHWDV-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 394.43, ALogP 4.27, HBA 6, HBD 2, PSA 105.05, QED 0.53
Compound (SMILES): CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIKey: OPNSQROIYSQIMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.55, ALogP 3.76, HBA 8, HBD 1, PSA 145.39, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nc(-c2cccs2)cs1
InChIKey: IAIWTKHQTLQQMR-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 350.85, ALogP 4.54, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCOc1cnc(-c2c(-c3c(Cl)cccc3Cl)noc2C)o1
InChIKey: CZBJFGOAKQCYCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.18, ALogP 5.01, HBA 5, HBD 0, PSA 61.29, QED 0.67
Compound (SMILES): CN(C)c1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: FLEAEGYJLVDCMW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.25, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C(CC(C)C)CC(C)C)cc2)cc1
InChIKey: DRBAGKPKHGOLGH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.64, ALogP 4.99, HBA 4, HBD 1, PSA 78.84, QED 0.4
Compound (SMILES): c1coc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: XBUZJCSOVOHHJC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.26, ALogP 3.94, HBA 3, HBD 1, PSA 37.53, QED 0.69
Compound (SMILES): CC(C)c1ccc(C2NC(S)=NC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: WNPBSGWESYAPOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.48, ALogP 4.38, HBA 3, HBD 2, PSA 41.46, QED 0.79
Compound (SMILES): CCCC/C(C)=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ODYSAWYGZWJOPM-VYNOCKSYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.51, ALogP 6.38, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: JKCXKKQMJDQELM-PDGQHHTCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.88, ALogP 6.03, HBA 3, HBD 1, PSA 57.82, QED 0.31
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: KCTVFQLEIJFNLZ-NDUUIVGLSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.34, ALogP 4.08, HBA 4, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccnc1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: JJQVFBQSJCZUGQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.76, ALogP 3.58, HBA 6, HBD 1, PSA 97.6, QED 0.58
Compound (SMILES): CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21
InChIKey: VMQXMGIQULYKKC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.24, ALogP -0.37, HBA 6, HBD 0, PSA 84.47, QED 0.43
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl
InChIKey: AVKVIDQMZOSMPL-ZSOIEALJSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 435.87, ALogP 3.5, HBA 7, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(C(C)C)C(=O)C2C)CN1
InChIKey: KOTUBKRFOASNRC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.42, ALogP 2.65, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N
InChIKey: BKZZLFIIADLHJQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.48, ALogP 3.22, HBA 7, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): c1ccc2c(c1)nnn1c3ccccc3nc21
InChIKey: KPCXPWQRKNQBMW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.24, ALogP 2.43, HBA 4, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: MTTDHCDVORZJPJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  28244 nM (pChEMBL 4.548999786376953)
Descriptors: MW 381.41, ALogP 2.06, HBA 7, HBD 1, PSA 100.16, QED 0.7
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: HWEWRECTQFLKFW-NTEUORMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.37, ALogP 2.38, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): C/C(=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1)N(C)C
InChIKey: NBRYKMCQPHIWOQ-LGMDPLHJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.38, ALogP 3.18, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccnc2)c(C)c1
InChIKey: ZNRIFCQCXJFMKU-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.38, ALogP 3.49, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: OAVQZZQHOLUQNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.87, ALogP 5.47, HBA 4, HBD 2, PSA 80.57, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
InChIKey: MHPZZZZLAQGTHT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.23, ALogP 1.78, HBA 4, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1nnc(S)o1
InChIKey: VTXLLACKNPVAJW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.27, ALogP 2.42, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1nnc(O)c2ccccc12
InChIKey: COHPYRNMYRVVST-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.28, ALogP 2.32, HBA 6, HBD 2, PSA 93.57, QED 0.75
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: DEAURHCATALVPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 2.33, HBA 6, HBD 2, PSA 89.87, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: NNYRRVMAQBTSTA-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 414.18, ALogP 4.56, HBA 4, HBD 1, PSA 60.06, QED 0.68
Compound (SMILES): CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2
InChIKey: OTXZAXWDXCBXPR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.53, ALogP 4.93, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1
InChIKey: BHSTUKGNWRFEOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 2.56, HBA 8, HBD 3, PSA 157.44, QED 0.45
Compound (SMILES): CC12CCC(C(=O)Nc3nccs3)(OC1=O)C2(C)C
InChIKey: LDMDAAHFBYBXLP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.35, ALogP 2.2, HBA 5, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VLMRMMBFKKBUNP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74