lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1
InChIKey: CNBDLWUHZPPYIC-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 323.39, ALogP 4.63, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIKey: KERQNFICJFXFRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 3.11, HBA 6, HBD 2, PSA 113.93, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(N=C(S)Nc2ccccc2)=Nc2nc(C)cc(C)n2)c1
InChIKey: HFGQPKKGWADGOE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.54, ALogP 4.61, HBA 5, HBD 3, PSA 93.02, QED 0.31
Compound (SMILES): CCOCCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: WISSGHMSMTUEHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.54, ALogP 5.18, HBA 3, HBD 1, PSA 43.26, QED 0.53
Compound (SMILES): O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2F)C1
InChIKey: FWSGMZNMSMLHSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 1.44, HBA 7, HBD 0, PSA 76.38, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCN1CCOCC1.Cl
InChIKey: ZKMALPRCVNXRBM-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 using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.29, ALogP 3.46, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: JVNDRTMKFSJDHP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.42, ALogP 4.48, HBA 5, HBD 0, PSA 52.08, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)c4ccncc4)o3)c3ccccc3n2)cc1OC
InChIKey: ZHPQLYIIQDITBQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.47, ALogP 4.72, HBA 9, HBD 0, PSA 109.46, QED 0.31
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: GFOWKCMUWDHXSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.35, ALogP 2.04, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Nc1c(NCCC2=CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: OCXITSQBTTTWKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 2.47, HBA 5, HBD 3, PSA 92.91, QED 0.7
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1C
InChIKey: BIGUMWHQUUAJOL-CMDGGOBGSA-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 418.33, ALogP 4.55, HBA 5, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: LWUMSRGRDONJJN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 3.79, HBA 5, HBD 1, PSA 64.74, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: SMGGCGRBKDJWAW-RDJZCZTQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.53, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.56
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: DRKPLJKADNWRIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.34, ALogP 3.17, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2c1
InChIKey: BLYMAJLIXHFEIA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.57, ALogP 3.68, HBA 9, HBD 1, PSA 89.19, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1C
InChIKey: HJAZKIICEKYBHH-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 417.94, ALogP 3.74, HBA 4, HBD 1, PSA 65.64, QED 0.73
Compound (SMILES): CC(=C\c1ccco1)/C=C(\C#N)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: OBVNCGAMONCIBT-NUWWJRQUSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.4, ALogP 3.97, HBA 3, HBD 2, PSA 81.82, QED 0.4
Compound (SMILES): O=C(CC(Nc1ccc(F)cc1)C(=O)O)c1ccccc1
InChIKey: XDUQPIIEEWRWQW-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 287.29, ALogP 2.96, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CN1OC(c2ccccc2)=C(CO)C1c1ccccc1
InChIKey: PBNSXSFKWZXGJI-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 267.33, ALogP 3.01, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIKey: HTSBUDPZQVHWNC-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 468.58, ALogP 3.3, HBA 7, HBD 2, PSA 88.59, QED 0.37
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NCC1CCCO1
InChIKey: PEIIXEOZGQFYSL-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 334.27, ALogP 3.52, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: CJDBJWCEWILZLF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.34, ALogP 2.93, HBA 4, HBD 0, PSA 64.35, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DRWYFPNVEZDDOR-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 476.34, ALogP 4.08, HBA 6, HBD 3, PSA 133.68, QED 0.39
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: DIWSJLNZNUDKKR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.67, ALogP 3.17, HBA 7, HBD 0, PSA 92.16, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1
InChIKey: SPUAEBFDUKMSCW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.59, ALogP 2.5, HBA 6, HBD 0, PSA 96.46, QED 0.57
Compound (SMILES): Cc1c(NN=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C
InChIKey: OESLHLFNVTUXKS-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 280.29, ALogP 1.3, HBA 7, HBD 1, PSA 98.9, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CSCCCn2c(O)nc3ccccc32)c(C)n1C
InChIKey: YDQQNESQPSLCCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.48, ALogP 3.7, HBA 6, HBD 1, PSA 60.05, QED 0.52
Compound (SMILES): Cc1cccc(-c2ncc(CN3CCCC(CO)(Cc4cccc(Cl)c4)C3)cn2)c1
InChIKey: CQARXOVJXPWBMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.97, ALogP 4.92, HBA 4, HBD 1, PSA 49.25, QED 0.61
Compound (SMILES): CC1SC(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)=NC1=O
InChIKey: YWPDAFFLOGPAGJ-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 331.35, ALogP 0.81, HBA 5, HBD 1, PSA 95.91, QED 0.81
Compound (SMILES): COc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC
InChIKey: CRXCHEDZFDDCMS-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 454.25, ALogP 6.69, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: PIQUZPIBLRARAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Sc1nc2ccccc2n2c(S)nnc12
InChIKey: FYTBEPMFYXFJKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.31, ALogP 1.85, HBA 6, HBD 2, PSA 43.08, QED 0.58
Compound (SMILES): O=C1CCCCC1C(Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: OIDUARCVRKPECP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.83, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O
InChIKey: JVLLLIIRUKOZOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.43, ALogP 2.14, HBA 7, HBD 2, PSA 82.47, QED 0.76
Compound (SMILES): Cc1cc(CNC(=O)c2cc(COc3ccc(F)c(F)c3)on2)nn1C
InChIKey: FSODYCLLSSUKSW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.34, ALogP 2.5, HBA 6, HBD 1, PSA 82.18, QED 0.73
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3CCOCC3)no2)c1
InChIKey: QVHIVYUVGXEVPN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 2.34, HBA 5, HBD 0, PSA 64.8, QED 0.87
Compound (SMILES): Cc1nc(NCc2ccco2)nc2c1C(=O)CC(C)C2
InChIKey: VRCGKXHJRXWIKQ-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 271.32, ALogP 2.76, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCCC(C)C1
InChIKey: HRONMLVWNQBISY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.42, ALogP 2.42, HBA 5, HBD 0, PSA 56.47, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)c1ccccc1Cl
InChIKey: UUJXUQYCIFHMPR-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 370.88, ALogP 5.42, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(C)=O)cc2)cc1
InChIKey: KYGYOSJDKJSBHF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.32, ALogP 3.18, HBA 5, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): CC(C)Sc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: XRTAWJHHBGVNEE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Luciferase Inhibition Counter Screen Measured in Biochemical System Using Plate Reader - 2038-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 463.65, ALogP 5.04, HBA 8, HBD 1, PSA 77.25, QED 0.3
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1
InChIKey: XGWYJHQRZQXMAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.87, ALogP 3.51, HBA 4, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccc2Cl)s1
InChIKey: VOYVYZSTSRZRPR-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 471.03, ALogP 4.34, HBA 7, HBD 1, PSA 93.2, QED 0.55
Compound (SMILES): Oc1nc2cc(NCc3ccccc3OCc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: KUUBTULWGFUPBI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.85, ALogP 5.11, HBA 4, HBD 3, PSA 70.17, QED 0.43
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIKey: DBYRVQRAKUJDFI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.57, ALogP 4.24, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccc(Cl)cc1)CC1CCCO1
InChIKey: PKDQPZHGBXEAQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.02, ALogP 4.91, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WDGRRSKCZAYKKY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.79, ALogP 3.83, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: VTQZLOQHRKROSM-NVXWUHKLSA-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 411.53, ALogP 2.77, HBA 5, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(C(O)CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: DNNKUNFJTQURAT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.45, ALogP 3.03, HBA 4, HBD 2, PSA 51.73, QED 0.74
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Br)cc2NC1=O
InChIKey: DDVFFNMGMVANQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.28, ALogP 2.78, HBA 4, HBD 3, PSA 104.37, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: MDQJZJCSIDCKTP-BWDRDKCCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.59, ALogP 6.78, HBA 2, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: FPDLFUOECYLQDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.35, ALogP 2.32, HBA 4, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: VULKPKSAGRKXDW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.41, ALogP 5.48, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Sc1nc2ccccc2cc1Cc1ccccc1
InChIKey: KMFZCDXUPXIHSE-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 251.35, ALogP 4.11, HBA 2, HBD 1, PSA 12.89, QED 0.68
Compound (SMILES): O=C(Nc1ccc2[nH]c(O)nc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: OMYJDHRNKNSIDE-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 343.21, ALogP 3.22, HBA 3, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIKey: XCDNQJNJCJJQEC-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 230.34, ALogP 3.27, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)cc1OCCCCN1CCCC1
InChIKey: MKTUEWXAISMWKC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.44, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1
InChIKey: QMWMPZOQQSGVBK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 3.35, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C
InChIKey: RPCHMZHHNYOOEM-UXHICEINSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.56, ALogP 3.71, HBA 6, HBD 0, PSA 81.75, QED 0.42
Compound (SMILES): NC(=O)CN1C(=O)C(O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: NNQHRWPKJSNGPN-ALCCZGGFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 fluorogenic peptide as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 36070 nM (pChEMBL 4.440000057220459)
Descriptors: MW 394.38, ALogP 1.11, HBA 6, HBD 2, PSA 119.16, QED 0.71
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2cccs2)c(=O)n(C)c1=O
InChIKey: NGFDEWJGVYMSOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.44, ALogP 0.82, HBA 9, HBD 1, PSA 113.39, QED 0.56
Compound (SMILES): COc1ccc(OC)c(-n2cnnn2)c1
InChIKey: ZJHCMJBQSMFUOX-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 206.21, ALogP 0.68, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): Sc1nnc(C2CC2c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: LYPXCTPZMMXXAV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.29, ALogP 5.13, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12
InChIKey: YSINCDVRUMTOPK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CCOC(=O)c1nnc(-c2cccs2)nc1NC(C)C
InChIKey: RMYQZRXJXYICFM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.36, ALogP 2.6, HBA 7, HBD 1, PSA 77, QED 0.85
Compound (SMILES): O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1
InChIKey: DJJQLLJWAWMXSP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.38, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl
InChIKey: WAEAXAVQOLYLPU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.16, ALogP 1.89, HBA 6, HBD 2, PSA 110.53, QED 0.75
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1
InChIKey: YKXCYUDCQLWMOJ-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 381.82, ALogP 4.23, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)Nc1cccc(Cl)c1
InChIKey: QHFWKJCADYEQIV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.84, ALogP 4.61, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: AWNIRUCXJHUJPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 3.99, HBA 5, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: SGOAUMAQWXSKPX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2ccc(C)cn2c1=O
InChIKey: QQRSNPROHNJABA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 2.57, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccc(O)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1
InChIKey: BXDKNKJTOFDFIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.22, HBA 5, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: ITSBZBAAEDRNAC-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 347.37, ALogP 4.94, HBA 5, HBD 1, PSA 52.86, QED 0.57
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(Br)cc3)nc2S)cc1
InChIKey: WIEKBNFYBICVEG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.26, ALogP 4.6, HBA 4, HBD 1, PSA 27.05, QED 0.69
Compound (SMILES): COc1ccnc(Oc2ccc(C)cc2C)c1C#N
InChIKey: PDLPAEOCLUOJDT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 3.37, HBA 4, HBD 0, PSA 55.14, QED 0.84
Compound (SMILES): CCCNC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: PLJZPWIKEFZLCK-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 292.35, ALogP 2.84, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COC(=O)c1ccc(N2CN=C(c3ccc(C)cc3)N=C2S)cc1
InChIKey: YWSYKQISDXTCKB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.42, ALogP 3.29, HBA 5, HBD 1, PSA 54.26, QED 0.69
Compound (SMILES): CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1
InChIKey: ZMIWWUATAGRZAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 4.2, HBA 3, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1
InChIKey: BUAHBIAKRIDOHI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.41, ALogP 3.96, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cn1cnc2cc(NCc3ccccc3Cl)ccc21
InChIKey: YFLMIYFRWQYMIG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1
InChIKey: ZGFBTOFQEKGCTM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.06, ALogP 5.38, HBA 4, HBD 0, PSA 48.15, QED 0.59
Compound (SMILES): COc1ccc(C2=CC(c3ccc(F)cc3)n3nnnc3N2)cc1
InChIKey: MPSOFWMETBHWSQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.33, ALogP 2.88, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)C(=O)c2cccs2)cc1
InChIKey: IZFWEXMNRALCQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 5.16, HBA 4, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1
InChIKey: PMVKYSKDNVCPPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.49, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1cccc2cccnc12
InChIKey: GHHDGOWHHDYBAW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.3, ALogP 2.42, HBA 7, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CCCn1nc(C(=O)OCC(=O)Nc2cccc(OC)c2)c2ccccc2c1=O
InChIKey: CDRRMTPPHFJIIL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 395.42, ALogP 2.61, HBA 7, HBD 1, PSA 99.52, QED 0.62
Compound (SMILES): CC(C)Cn1c(O)cc(=O)nc1SCC(=O)NC1CCCc2ccccc21
InChIKey: YWYSINNSQYVVPP-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 387.51, ALogP 2.89, HBA 6, HBD 2, PSA 84.22, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: HDIJRVYDEWPSBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.44, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3cc(C)ccn3)ccc21
InChIKey: CGXXGLBODOILRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 2.83, HBA 5, HBD 2, PSA 108.47, QED 0.54