lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1nc(SC)nc2[nH]cnc12
InChIKey: YEZACIOSMXFXIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 237.33, ALogP 2.29, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1
InChIKey: RYIVINSSPOAIBA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: P54578
Assay: Inhibition of human USP14 using Ub-PA as substrate assessed as deubiquitination level incubated for 1 hr by SDS-PAGE assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.4, ALogP 3.9, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: VZZGLGIEVSJJQX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.79, ALogP 2.06, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: DQOMOJMZKSYBJQ-VQHVLOKHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.34, ALogP 4.12, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): O=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1sccc1-n1cccc1
InChIKey: HMMGUQYMUHDWKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.31, ALogP 3.47, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1
InChIKey: AAOSJNMHZUZHBB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.42, ALogP 4.23, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CNC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: ACORYVXAUNFITB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.25, ALogP 0.84, HBA 5, HBD 2, PSA 88.52, QED 0.8
Compound (SMILES): CC(C)CNC(=O)CCCc1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: PWHJAGUQXQHGBW-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.36, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1
InChIKey: FVQFKTITIJIBFB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.39, ALogP 2.17, HBA 7, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: UOVOZSSTVPUKPN-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 303.41, ALogP 1.94, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): COCCCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=N
InChIKey: LMWGAEUBMGGSEU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 367.43, ALogP 1.75, HBA 8, HBD 2, PSA 106.66, QED 0.39
Compound (SMILES): O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccco2)N1CCN1CCOCC1
InChIKey: BPCHWFYVGFDBIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.85, ALogP 2.92, HBA 6, HBD 0, PSA 76.13, QED 0.65
Compound (SMILES): Nc1ccn(-c2ccc(Cl)cc2)c(=O)c1
InChIKey: QFKBOOXPXLFSMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.66, ALogP 2.07, HBA 3, HBD 1, PSA 48.02, QED 0.8
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4cccc(OC)c4)cc3c2=O)cc1
InChIKey: VRYQTWHWGVQPIT-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 443.5, ALogP 3.7, HBA 6, HBD 1, PSA 82.45, QED 0.47
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): COc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1OC.O=C(O)C(=O)O
InChIKey: RNOMHARKCYRWMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1
InChIKey: BMKQZCQSMUCDCG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.45, ALogP 4.24, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(OC)cc1
InChIKey: BAGIORKCDNMTEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.84, ALogP 3.8, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)C1OCCC1C1N2C(=O)C2C(C(=O)O)C3C=CC21O3
InChIKey: MPMGYYYSXBITBB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.37, ALogP 1.83, HBA 4, HBD 1, PSA 76.07, QED 0.78
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#CC[C@@H](C)O)ccc21
InChIKey: BEWKOGZISKZFFD-OAHLLOKOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.39, ALogP 3.46, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): O=C1O/C(=C\Br)CC[C@@H]1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-KUGGDMIFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CC(C)(C)Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: JKMMTFLYXNGCTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.42, ALogP 2.28, HBA 6, HBD 1, PSA 57.18, QED 0.92
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: CTHZQAAXZOHCMU-JLHYYAGUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.32, ALogP 0.48, HBA 6, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc(CN(C)Cc3nccn3C)c(-c3cccc(F)c3)n2)c1
InChIKey: QUKGSOVSHLCELK-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 389.48, ALogP 4.35, HBA 5, HBD 0, PSA 38.88, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCCC(C)C)cc1
InChIKey: PETMTNYVYIERFP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.31, ALogP 2.85, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(c1ccc(Cl)s1)N1CCCC1
InChIKey: PQQRAZVQJFLFAU-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 215.71, ALogP 2.64, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ncc(Br)cn2n1
InChIKey: QTLFQTRMNQOXCV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.2, ALogP 2.46, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCN(CC#Cc2ccccc2)CC1
InChIKey: LQMXIBDPZVMOEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 2.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1
InChIKey: STHGYDPUKPWQSD-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 270.79, ALogP 2.6, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: RSJFOSMPOQQQKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.52, ALogP 2.96, HBA 6, HBD 0, PSA 63.37, QED 0.5
Compound (SMILES): CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1
InChIKey: IVVLOZPZBSDULJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 566.12, ALogP 5.19, HBA 5, HBD 1, PSA 86.79, QED 0.4
Compound (SMILES): O=c1[nH]c(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)n1C1CCCCC1
InChIKey: KDBHROCJUPDBBV-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 482.01, ALogP 5.76, HBA 6, HBD 2, PSA 87.45, QED 0.5
Compound (SMILES): Cc1occc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QREDJXSAFFXZNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.75, ALogP 1.86, HBA 4, HBD 2, PSA 88.41, QED 0.84
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC#N.[Cl-]
InChIKey: STXZLCPZYVYUJG-UHFFFAOYSA-M
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 5675.28 nM (pChEMBL 5.25)
Descriptors: MW 417.47, ALogP 2.01, HBA 8, HBD 0, PSA 109.58, QED 0.29
Compound (SMILES): COc1cc(N=C(S)NNC(=O)CC(C)C)c(OC)cc1Cl
InChIKey: ZPLXIFFLFXTUEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.85, ALogP 2.94, HBA 4, HBD 3, PSA 71.95, QED 0.33
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ROWHYWVQFDNDHP-TUFLPTIASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 768.52, ALogP -1.74, HBA 11, HBD 9, PSA 298.21, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)CSc1nnc(Nc2ccccc2)s1
InChIKey: QJWWPCFCKOFCMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.44, ALogP 3.99, HBA 6, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: YXJXCVDLLIZERZ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.49, ALogP 2.97, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3c(=O)c4cccn4c4ccc(F)cc43)CC2C)c1
InChIKey: ONSZAXVEZPUGKE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.5, ALogP 3.44, HBA 5, HBD 0, PSA 49.96, QED 0.5
Compound (SMILES): CCCNc1ncccc1C(N)=O
InChIKey: OPOPYOXJGGBPEW-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 179.22, ALogP 1, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2cccc3ccccc23)c(O)n1
InChIKey: LTUAOGFECIPAMP-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.36, ALogP 4.45, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)no1
InChIKey: DNXCTGVDGFRAPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.47, ALogP 4.27, HBA 6, HBD 2, PSA 96.7, QED 0.49
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIKey: GJYSHYWCXASKOX-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 462.5, ALogP 4.59, HBA 6, HBD 0, PSA 62.47, QED 0.39
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)cc1Cl
InChIKey: IDPUBFNMEGKAOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.13, ALogP 5.76, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1
InChIKey: YIPZYGCMVAMSCZ-NQDFZQDQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.4, ALogP 3.95, HBA 5, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: LIAFIZHCPKKESC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.85, ALogP 4.95, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: HVWSIKMVMCBTKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.31, ALogP 3.68, HBA 6, HBD 1, PSA 90.18, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1
InChIKey: YBDWXTQHXYSWMH-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 406.88, ALogP 5.5, HBA 6, HBD 2, PSA 97.16, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)c2cnc(SCC(=O)N3CCOCC3)n(C)c2=O)c1
InChIKey: ZXKWZTACTOEZHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.48, ALogP 0.99, HBA 8, HBD 1, PSA 102.76, QED 0.55
Compound (SMILES): O=C(CSc1nncs1)N1c2ccccc2Sc2ccccc21
InChIKey: GXHLZPXRLYSVST-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 357.49, ALogP 4.46, HBA 6, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): O=C(CSc1[nH]cnc2nncc1-2)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: IVWLBDDQLIVONB-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.43, ALogP 3.44, HBA 7, HBD 2, PSA 96.45, QED 0.39
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: QHYNODSDBUNAIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.46, ALogP 0.71, HBA 7, HBD 5, PSA 155.63, QED 0.27
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCN(c2cccc(C)c2C)CC1
InChIKey: NCEZIURPZLSTRB-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 389.55, ALogP 3.89, HBA 5, HBD 1, PSA 45.14, QED 0.37
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4ccco4)ncnc32)c(Cl)c1
InChIKey: HWMLYXGZKODCID-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 374.23, ALogP 4.39, HBA 6, HBD 1, PSA 68.77, QED 0.56
Compound (SMILES): Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: CYEJSDIIYMALPN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 227.31, ALogP 3.11, HBA 3, HBD 1, PSA 43.84, QED 0.86
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: SIIFKEJGFOFABY-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 278.69, ALogP 2.56, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccc(Br)cc1
InChIKey: VQQCWJOKBTWVIO-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 391.7, ALogP 4.79, HBA 2, HBD 0, PSA 44.1, QED 0.66
Compound (SMILES): N#Cc1c(NC(=O)CSC2=NCCS2)sc2c1CCCC2
InChIKey: FELKDIILSAVPNN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.5, ALogP 3.27, HBA 6, HBD 1, PSA 65.25, QED 0.92
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC
InChIKey: LXMBKDNIUZVTBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.56, ALogP 4.15, HBA 10, HBD 1, PSA 103.53, QED 0.35
Compound (SMILES): [O-]c1c[n+](-c2ccc(-[n+]3cc([O-])on3)cc2)no1
InChIKey: ULRPANCWYRHBGF-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 246.18, ALogP -1.64, HBA 6, HBD 0, PSA 105.94, QED 0.5
Compound (SMILES): Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: VBOJGMYOTLQJGW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 244.33, ALogP 3.57, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C)CSC(c1ccccc1O)SC2
InChIKey: CDTRHNXTYFNMBG-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 302.46, ALogP 5.19, HBA 3, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIKey: OVYRDLBANOFUFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.93, ALogP 5.48, HBA 9, HBD 0, PSA 146.26, QED 0.17
Compound (SMILES): N#Cc1ncc(Cc2ccccc2)nc1C#N
InChIKey: DNHHMCCHHKLHOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 220.24, ALogP 1.81, HBA 4, HBD 0, PSA 73.36, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c(OC)c1
InChIKey: GVEVIQILGHBUKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.55, ALogP 2.88, HBA 8, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCC(C)CC2)n1
InChIKey: BAFKVVSTSUQMAO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CC(=O)N(C(C)=O)c1cccc2c(N(C(C)=O)C(C)=O)cccc12
InChIKey: KCXBYGOQXHYBHI-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 326.35, ALogP 2.64, HBA 4, HBD 0, PSA 74.76, QED 0.85
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)cc1
InChIKey: JCTOSNXWCPXGLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.75, ALogP 3.3, HBA 4, HBD 0, PSA 35.01, QED 0.47
Compound (SMILES): Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccccc3)SC2=S)n1
InChIKey: DKHPZPWRVCNZKY-LCYFTJDESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.45, ALogP 3.32, HBA 6, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): Cc1c(-c2cc(Br)ccc2O)nc2cc3c(cc2c1C)OCO3.Cl
InChIKey: GDFZGCZILUXAIS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.22, ALogP 4.72, HBA 4, HBD 1, PSA 51.58, QED 0.67
Compound (SMILES): CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: PUZBQFZUVOFGBV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.9, ALogP 6.13, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): CC(C)CCC(C)N/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: GTJRZYCHIYIBQH-PXLXIMEGSA-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 376.5, ALogP 4.62, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: PQDBBBVRICFIGF-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 450.56, ALogP 3.83, HBA 8, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(N3CCNCC3)nc21
InChIKey: ROCDNVQGRRYZGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.49, ALogP 1.4, HBA 9, HBD 1, PSA 90.1, QED 0.52
Compound (SMILES): CN(C(=O)CN1C(=O)c2cccc(N)c2C1=O)C1CCCCC1
InChIKey: UWJMNCQVJDDQBH-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 8386 nM (pChEMBL 5.076000213623047)
Descriptors: MW 315.37, ALogP 1.66, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: DEVNILFXTQXTIT-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 471.74, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-OMCWFXPWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WYHAWLKQKQSYOD-CJAUYULYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.51, ALogP 3.61, HBA 2, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIKey: YWXZBLBFABJQIB-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 345.42, ALogP 2.86, HBA 3, HBD 3, PSA 94.82, QED 0.66
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: CYDHGPBQVOVPNG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.29, ALogP 2.46, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OC
InChIKey: LUXMVGZIXQCNQU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 281.38, ALogP 2.1, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): CCc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZZBVJFGIFUECFW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.54, ALogP 3.99, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)c1
InChIKey: UFJPPAGASFRWDR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 393.67, ALogP 5.33, HBA 3, HBD 1, PSA 18.51, QED 0.5
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1
InChIKey: BMUWSFTUTHJQBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.41, ALogP 4.63, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CJIWDQBJEVFAQD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 332.32, ALogP 0.01, HBA 7, HBD 2, PSA 120, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2)c1
InChIKey: YQOUPYBWTAEUAX-ACCUITESSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.44, ALogP 4.36, HBA 6, HBD 1, PSA 83.09, QED 0.44
Compound (SMILES): O=C(C[n+]1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: ZMUFEDAXUIFUSM-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6213 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.3, ALogP 2.92, HBA 3, HBD 0, PSA 64.09, QED 0.32
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OCC
InChIKey: QMEMEKSUEYRLFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.52, ALogP 2.51, HBA 9, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(Cl)c(Cl)c1
InChIKey: HLCMJMFCNZHCNG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.26, ALogP 4.02, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCN(C)CC4)c3oc2=O)cc1OC
InChIKey: XLHSZLNURASZBC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 2.93, HBA 7, HBD 1, PSA 75.38, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
InChIKey: ATKTXIXYCSAYSV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.21, ALogP 3.64, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Br)cn2)n1
InChIKey: HZDNRTHRWVGDGI-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 375.17, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1
InChIKey: XEHCQEAFPAXMLR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.38, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1F
InChIKey: SBZLLIPZCGKPQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.29, ALogP 4.58, HBA 3, HBD 0, PSA 29.54, QED 0.42