lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1
InChIKey: SUKPWKRUXDAWKU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.52, ALogP 3.62, HBA 8, HBD 1, PSA 73.8, QED 0.53
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: IBXMHGFEWDRXEA-DHZHZOJOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.41, ALogP 5.92, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: UPHNFOVCTXJWQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 2.16, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(CSCC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1
InChIKey: KBWXUGFSWLVXCQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.96, ALogP 4.9, HBA 5, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)NN=C(S)NCc2ccco2)c(O)c(C(C)C)c1
InChIKey: YZHISBURYLNRQG-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 375.49, ALogP 3.95, HBA 4, HBD 4, PSA 86.86, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C
InChIKey: DKPWDKDIPZQOLB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.92, ALogP 4.03, HBA 3, HBD 2, PSA 76.64, QED 0.66
Compound (SMILES): COC(=O)N(c1ccc(OC)cc1)P1(=S)OCCC(C)O1
InChIKey: XLRMRXUOBQKOTH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.33, ALogP 3.32, HBA 6, HBD 0, PSA 57.23, QED 0.79
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc12
InChIKey: OBBWDBGYKFXPBC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.54, ALogP 4.12, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C
InChIKey: VPUNNNSJIMLUJZ-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 285.3, ALogP 2.71, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): Cc1ccnc(Nc2nc3ccccc3o2)n1
InChIKey: FPKNCRLNDYNPDD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP 2.67, HBA 5, HBD 1, PSA 63.84, QED 0.73
Compound (SMILES): Cc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: BUWLROXHVDVDKY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 6636 nM (pChEMBL 5.179999828338623)
Descriptors: MW 220.18, ALogP 2.08, HBA 3, HBD 2, PSA 96.23, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1
InChIKey: JXYIXQGHGKYZLG-PXNMLYILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.34, ALogP 4.44, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1
InChIKey: HXXXDNQZUDUTGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.4, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.71
Compound (SMILES): Cc1sc2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)n(C(C)C)c(=O)c2c1C
InChIKey: XCDRSRXYRDBEBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.66, ALogP 5.23, HBA 8, HBD 0, PSA 66.12, QED 0.27
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1
InChIKey: MMXFBIWMAQPNOW-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.03, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccccn4)CC3)c2c1C
InChIKey: XSYSTIUWUOLSLO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.54, ALogP 2.61, HBA 10, HBD 0, PSA 97.75, QED 0.52
Compound (SMILES): Cc1ccnc(NC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIKey: IREUHIHCURCHJV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 287.28, ALogP 2.32, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)NCc3cccs3)cc12
InChIKey: BVBVUNVZWFGPOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CC(/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O)=C\c1ccccc1
InChIKey: BPNJKEMCBOUUAM-PZAFVPBJSA-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 395.51, ALogP 4.66, HBA 4, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1
InChIKey: GWKZTMUOMUDUKB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.61, ALogP 4.41, HBA 9, HBD 1, PSA 105.51, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O
InChIKey: BKYKPTRYDKTTJY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.89, ALogP 1.6, HBA 5, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S+](C)[O-])n2)cc1
InChIKey: IPWIMNYYYMAPFC-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11821 nM (pChEMBL 4.929999828338623)
Descriptors: MW 348.43, ALogP 4.03, HBA 4, HBD 0, PSA 68.97, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: ULYAFFDVFTVVIN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.28, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: GHBOLMRJGCQBMS-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 403.46, ALogP 3.59, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OCC)n2)s1
InChIKey: GWXXQKPBRUEISH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.6, ALogP 6.24, HBA 7, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): CN(C)c1ccc(CC2C(=O)Nc3ccccc32)cc1
InChIKey: WEKJKJMTUWIENI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1nc(Nc2ccc(O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: OEZAVZJXGGBZSK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.24, ALogP 3.2, HBA 7, HBD 2, PSA 89.39, QED 0.6
Compound (SMILES): O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: KFMJDHJYBJDNGN-JXMROGBWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.23, ALogP 3.31, HBA 5, HBD 0, PSA 82.58, QED 0.38
Compound (SMILES): CCCNc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: YXGMBGNPGWDLBJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.34, ALogP 2.65, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CC1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: BZVYPVRTYHVXQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.35, ALogP 4.02, HBA 5, HBD 0, PSA 63.64, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2C)CC1
InChIKey: KJVDTFOIWNSCJY-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 393.49, ALogP 4.18, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): C=CS(=O)(=O)c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: BDUFBTGQWFRIIG-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 338.79, ALogP 2.06, HBA 7, HBD 0, PSA 89.75, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCCN3CCN(C)CC3)cc12
InChIKey: AXFZHCWYAXFSPB-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  24570 nM (pChEMBL 4.610000133514404)
Descriptors: MW 455.68, ALogP 2.63, HBA 6, HBD 2, PSA 50.24, QED 0.3
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1
InChIKey: KALNMHBOQKHFFS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1
InChIKey: QDJDLEDBGSLUEY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 459.58, ALogP 4.17, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): Cl.OC1CN=C2C=CC=CN2C1
InChIKey: VAUHXGBJYDPUKI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 0.14, HBA 3, HBD 1, PSA 35.83, QED 0.53
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1
InChIKey: MVGSIWYIJIHRIT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.58, ALogP 4.43, HBA 6, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1
InChIKey: GKWXPVYKHAXXOX-SFQUDFHCSA-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 396.86, ALogP 4.55, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1Cc1ccco1
InChIKey: PZFYCYIQMGPHPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.3, ALogP 2.4, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)Nc2ccccc2N=C1CC
InChIKey: BSNUDNNCVIIIGF-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 496.59, ALogP 3.58, HBA 7, HBD 2, PSA 117.17, QED 0.57
Compound (SMILES): COc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: SCUPETBKKWPPTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.3, ALogP 1.7, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): COCCN=C(S)Nc1ncccc1C
InChIKey: RUHQQIAPTGKKTR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 225.32, ALogP 1.73, HBA 3, HBD 2, PSA 46.51, QED 0.35
Compound (SMILES): O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: DGNGVTZGICSVCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.66, ALogP 3.31, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): COc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O
InChIKey: UOECAPWPCCDDCK-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 414.26, ALogP 3.94, HBA 4, HBD 2, PSA 78.45, QED 0.68
Compound (SMILES): CC1CC(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1
InChIKey: KGYWRBHKJVRKEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.96, ALogP 6.76, HBA 3, HBD 0, PSA 53.76, QED 0.33
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: GVFMVXYBTOXCAH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset3. (Class of assay: confirmatory) 
Measurement: EC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 491.44, ALogP 4.24, HBA 7, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: VBCXQCGQWCFUGG-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.33, ALogP 0.4, HBA 7, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: QNPKIXVXWHBWMY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.71, ALogP 4.31, HBA 4, HBD 2, PSA 68.82, QED 0.86
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: MSQOPGKYTNBSBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.27, ALogP 4.86, HBA 4, HBD 2, PSA 80.57, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: JSPWAOLSVMZCCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.44, ALogP 3.39, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1
InChIKey: PVVXKVZDFCYHSG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): CCCCCCCC[S+]([O-])c1sc2nc(C)cc(C)c2c1N
InChIKey: QYYRACQLIHJOTH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.54, ALogP 4.96, HBA 4, HBD 1, PSA 61.97, QED 0.55
Compound (SMILES): COc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: JAUMTELAHYZCNS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.37, ALogP 1.9, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RSXKSXZORCZCRG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.86, ALogP 4.91, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12
InChIKey: OLXUQWZCDHHQQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.53, ALogP 5.12, HBA 8, HBD 1, PSA 98.21, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2cccs2)cc1OC
InChIKey: DJEQSYSLLCDMBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.33, ALogP 3.41, HBA 4, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1noc2c1CCCC2
InChIKey: SGLQFVSVSYCEPC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.36, ALogP 3.19, HBA 5, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)cc1
InChIKey: KMSLPPGLPWHDIL-RMKNXTFCSA-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 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(N)cc1-n1c(C)ccc1C
InChIKey: VUEBXYJBULSCQG-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 216.28, ALogP 2.68, HBA 3, HBD 1, PSA 40.18, QED 0.78
Compound (SMILES): CSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: ZTHQOPIVAJVVPX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.53, ALogP 4.42, HBA 8, HBD 1, PSA 107.48, QED 0.36
Compound (SMILES): O=C(NCc1ccccn1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ZCAMSYWSXCHJFH-HZFUHODCSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.54, ALogP 4.59, HBA 3, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2)c1-c1ccccc1
InChIKey: HCIBTBXNLVOFER-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 206.24, ALogP 3.26, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc(C3CC3)on2)cn1
InChIKey: DGQYKGPPZKJJDN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 322.37, ALogP 3.36, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12
InChIKey: OXPASGVFHUEXSO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.81, ALogP 4.23, HBA 6, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIKey: FALVPFAMWQRHEF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.49, ALogP 3.79, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): CC1=C(C#N)C(C)C2=C(O)CC(C)(C)CC2=N1
InChIKey: SKWDBJSLTWMIGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.31, ALogP 3.51, HBA 3, HBD 1, PSA 56.38, QED 0.69
Compound (SMILES): COc1ccc(OC)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: ARGHNUJEERCHEN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.38, ALogP 2.66, HBA 6, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): Cc1nnsc1-c1nc2ccccc2[nH]1
InChIKey: FWZDEPFNQLNFON-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 216.27, ALogP 2.39, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: VEKYCRYTCOMEMD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.83, ALogP 5.81, HBA 4, HBD 1, PSA 63.08, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: KAKVXVHTDFIFRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.41, ALogP 2.88, HBA 6, HBD 0, PSA 85.41, QED 0.48
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C1CCCO1
InChIKey: PTUYNCICYHCMET-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 386.47, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1NC(C(=O)O)C1CC=CC21
InChIKey: CTXNQOWRJIPUOM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP 1.83, HBA 5, HBD 3, PSA 129.77, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C
InChIKey: ZZFBSSOOCWZACE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.51, ALogP 4.42, HBA 8, HBD 1, PSA 120.72, QED 0.36
Compound (SMILES): CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1
InChIKey: UGVNHXYDCIHNES-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.77, ALogP 2.81, HBA 6, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccccc1
InChIKey: QPTWZKORMIUBQR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.46, ALogP 5.74, HBA 3, HBD 0, PSA 46.59, QED 0.39
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVGHBKYNSXKMFG-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 490.97, ALogP 1.64, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccccn1
InChIKey: XBXDTQHRWWODBE-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 269.3, ALogP 1.48, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: UECTZSYOVQPFOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.24, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCN(CC)CC.COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccc(C)cc2C)c1=O
InChIKey: OUSXOLNRRZUIFK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.58, ALogP 5.26, HBA 7, HBD 1, PSA 51.95, QED 0.45
Compound (SMILES): Cc1ccc(Nc2c(-c3ccsc3)nc3cccc(C)n23)cc1
InChIKey: GVXJWKZXUORJQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1cccs1
InChIKey: WFSCUDVXJZAGTE-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 312.42, ALogP 4.22, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIKey: SDNGSRUNPKYHRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 1.61, HBA 9, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCCCC4)c(O)c3c2)cc1
InChIKey: XKKWRVSQNGZYDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.54, ALogP 3.93, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): O=c1c2sc3ccccc3c2[nH]c(=S)n1CCN1CCOCC1
InChIKey: ZCPKWILBNRTFOF-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  91290 nM (pChEMBL 4.039999961853027)
Descriptors: MW 347.47, ALogP 2.61, HBA 6, HBD 1, PSA 50.26, QED 0.74
Compound (SMILES): Fc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: DSKYZNPULHCTAN-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 266.37, ALogP 3.79, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccccc1
InChIKey: KNAPOJPJFWLPAB-SFHVURJKSA-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 352.46, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12
InChIKey: HKGWQUVGHPDEBZ-CHWSQXEVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)c1.Cl
InChIKey: ZKMAUWGRACHBJQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.56, ALogP 3.86, HBA 8, HBD 0, PSA 68.54, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)c(O)c1
InChIKey: YTFYXARWJIEOJV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.4, ALogP 3.9, HBA 5, HBD 1, PSA 62.91, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1
InChIKey: IQADDSPWJZCIDP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 352.36, ALogP 2.92, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: ICGLGYCHUQDWMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(C(=O)n2cnc3ccccc32)cc1
InChIKey: ORPXTNFWZCYREN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.37, ALogP 3.57, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): C=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1
InChIKey: IYOUMDYYNDKYGU-FLIBITNWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.38, ALogP 3.27, HBA 5, HBD 1, PSA 66.73, QED 0.68