lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: UWKFXMULYPFETC-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 498.61, ALogP 2.14, HBA 9, HBD 1, PSA 94.92, QED 0.26
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: ZNRLYGWSTRSOLN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.61, ALogP 2.33, HBA 8, HBD 1, PSA 85.69, QED 0.27
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(OC)c1OC
InChIKey: QXJLEZHDRYBRPB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.45, ALogP 3.57, HBA 11, HBD 2, PSA 137.28, QED 0.24
Compound (SMILES): C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1
InChIKey: LZQGEFIFTGUGOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.47, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): Nc1ccc2ncccc2c1N
InChIKey: NQVVFKIVIFJKLA-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 159.19, ALogP 1.4, HBA 3, HBD 2, PSA 64.93, QED 0.57
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1
InChIKey: NYNCEPBHHBFHEG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489, ALogP 4.02, HBA 6, HBD 1, PSA 95.75, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c2ccccc2n1
InChIKey: NHQSEMBQYAMMIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 5.24, HBA 4, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1
InChIKey: MUSDKGOTOVMEHM-QOAJVQELSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.6, ALogP 3.33, HBA 11, HBD 1, PSA 134.6, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
InChIKey: COLPEPUIHDKUNM-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.51, ALogP 3.9, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): O=S(=O)(/C(=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-XSFVSMFZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: LDPNMAIEXWXDEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.49, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): CCOc1c(C)cc(-c2ncccc2O)cc1C.Cl
InChIKey: KFWZCATWDMWHJF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.31, ALogP 3.47, HBA 3, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2ccccc21
InChIKey: UANYWSTWMGECJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.12, ALogP 3.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2Cl)C2=C(O)c3ccccc3C2=N1
InChIKey: KARUSPCPRQFURZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.86, ALogP 5.31, HBA 4, HBD 1, PSA 56.38, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2cc3cccc(OC)c3o2)cc1
InChIKey: HXJYEUDUEZSJHH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 3.68, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: FXCUCKKUCRGUQI-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.38, ALogP 3.93, HBA 4, HBD 2, PSA 73.13, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: MJADXEDMKKDCRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cccc3c2CCN(C)C3=O)sc2c1CCC2
InChIKey: MZHXDNQYKWQVBK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 3.06, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: FTQUMJOIKUIBIH-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 442.91, ALogP 4.03, HBA 4, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21
InChIKey: MUMLSDFKZUFAHR-ATVHPVEESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.36, ALogP 4.82, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: YCPHKZWSXWBFHG-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 429.87, ALogP 5.27, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: DDWOEYMOEDHDFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccc2sc(/C=C/c3ccccc3O)[n+](C)c2c1.[I-]
InChIKey: SLUXVZOMMUJTGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.39, ALogP 3.61, HBA 3, HBD 1, PSA 33.34, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: PXCPARRRVHBMBK-ZZXKWVIFSA-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 320.29, ALogP 2.61, HBA 7, HBD 1, PSA 128.27, QED 0.51
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccco1
InChIKey: OCKMFZJZKPBHCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.3, ALogP 3.48, HBA 6, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]
InChIKey: GYXFAOYBRURVKI-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.42, ALogP 3.54, HBA 2, HBD 0, PSA 16.35, QED 0.76
Compound (SMILES): CC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1
InChIKey: YRAABLMQIMFEJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.4, ALogP 2.93, HBA 5, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1N
InChIKey: BGFHMNNBBDLFDU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.31, ALogP 3.08, HBA 5, HBD 1, PSA 65.46, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)c(C)c1
InChIKey: BZRLSZPXWKJEHX-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  5290 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 514.63, ALogP 6.03, HBA 6, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: FQXHPWBWQMPIKU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.1, ALogP 2.38, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): Cc1cc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)cc1Br
InChIKey: RDMRUAODWQVCCL-JXAWBTAJSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2798]
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.36, ALogP 5.07, HBA 6, HBD 2, PSA 99, QED 0.23
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1sccc1C#N
InChIKey: VLOBVPWHRDRZQF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 278.36, ALogP 2.08, HBA 6, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): CCOC(=O)CNCCC(=O)c1ccc(Br)cc1
InChIKey: BMHLIIXMKCQOCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.18, ALogP 2.17, HBA 4, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): Cc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: KGGGSSIAFHGUHY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.43, ALogP 5.01, HBA 4, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c(O)c1
InChIKey: HUSXCUQXZQVPSX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 4.41, HBA 4, HBD 2, PSA 67.37, QED 0.65
Compound (SMILES): CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O
InChIKey: LIEDIAOTRZYZAI-KPKJPENVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2846.76 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.29, ALogP 4.54, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIKey: HVBZBVRCARNBIJ-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 425.55, ALogP 5, HBA 7, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QPVPCRMOVBLWQG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.55, ALogP 2.99, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: YQCWHBGIGOFXDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.52, ALogP 5.06, HBA 5, HBD 1, PSA 54.93, QED 0.16
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: MGNAGOMNBHYNFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.47, ALogP 5.42, HBA 7, HBD 1, PSA 112.43, QED 0.24
Compound (SMILES): CC(C)OCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: AUNFUILAOBLWAV-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 336.4, ALogP 4.05, HBA 6, HBD 0, PSA 65.97, QED 0.5
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: WZXQVRHEKYFHOG-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2snnc2c1
InChIKey: TTXSFUXPVMCFAY-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 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: RFTKKJMESXPXLC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5245 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.74, ALogP 3.94, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1
InChIKey: FPXBSNFPTGKXLT-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 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2Cl)cn1
InChIKey: KGNTURBTSFOMRB-CCEZHUSRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: GIARZSALMUOKQS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.37, ALogP 3, HBA 4, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: QXDXZQAGNCQLAG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.4, ALogP 2.53, HBA 6, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1
InChIKey: FZMOVWVPQOHLKQ-LCYFTJDESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.05, QED 0.57
Compound (SMILES): c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1
InChIKey: QKHFJHUZUJHDTR-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 386.44, ALogP 4.49, HBA 7, HBD 0, PSA 62.06, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIKey: YAHYIQKRLNMFDC-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 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: UQNMPZMKCQSVEQ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9023 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.43, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: DZMBXEAGNIKWFQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.31, ALogP 4.28, HBA 4, HBD 2, PSA 67.2, QED 0.55
Compound (SMILES): Cc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
InChIKey: WGUXTEJRUXRZSE-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  6743 nM (pChEMBL 5.171000003814697)
Descriptors: MW 322.43, ALogP 4.69, HBA 4, HBD 0, PSA 64.65, QED 0.75
Compound (SMILES): CCC1CCCCN1c1cc(C)nc2cc(-c3cccc(C)c3)nn12
InChIKey: DHLLUTCBIJFEBI-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 334.47, ALogP 4.78, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(SCc2ccc(Cl)cc2)nc1-c1cccs1
InChIKey: JQXFFLCVJXGBDY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 359.86, ALogP 4.73, HBA 6, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12
InChIKey: PYRHGYJATOYGSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.42, ALogP 3.68, HBA 6, HBD 2, PSA 99.03, QED 0.6
Compound (SMILES): Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]
InChIKey: UEJSSZHHYBHCEL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1
InChIKey: OIDBVEJFTWFVJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 3.07, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: XBJOCWCKOSPQTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.86, ALogP 4.2, HBA 6, HBD 0, PSA 65.53, QED 0.66
Compound (SMILES): CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: HFRYXRFORSXTFO-JQIJEIRASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.5, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): CC(=O)CCc1oc2ccc(NC(C)=O)cc2c1-c1ccc(C)o1
InChIKey: RUPPQKVARAUKRQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 4.48, HBA 4, HBD 1, PSA 72.45, QED 0.75
Compound (SMILES): c1ccc2[nH]c3c4ccccc4nc-3nc2c1
InChIKey: ZXHAKCHVRRSWCZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.25, ALogP 3.22, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(O)nc2)nc2ccccc21
InChIKey: LWCUVEXXGCXPHP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 225.25, ALogP 2.34, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CC(=O)c1cc(O)c2ccccc2c1O
InChIKey: CKLPUCARSNJTSJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 202.21, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C(S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIKey: FLPRHUCJGALWQU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 553.53, ALogP 4.42, HBA 8, HBD 5, PSA 172.26, QED 0.08
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: MRRIFYRIMPPXSU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.79, ALogP 2.21, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): COc1ccc(OC)c(Nc2nc(=O)c3cccnc3s2)c1
InChIKey: OJZDSQQBUYCBJW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 2.81, HBA 7, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4cc(C)cc(C)c4s3)cc2)CC1
InChIKey: AVFUJRZKCHGNOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): COc1ccc2cc(/C=C3\SC(=S)NC3=O)c(N3CCOCC3)nc2c1
InChIKey: PTQLQVYOKXZJGW-DHDCSXOGSA-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 387.49, ALogP 2.57, HBA 7, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIKey: AQTIOANXHLOZDH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 409.49, ALogP 1.94, HBA 6, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: CNZOKYUTOACRRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.4, ALogP 3.39, HBA 5, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1
InChIKey: PFMPCZHIFGMHGH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.53, ALogP 2.4, HBA 8, HBD 1, PSA 114.38, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Br-]
InChIKey: QGZOQXAQNKXMKA-UHFFFAOYSA-M
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 403.68, ALogP 6.94, HBA 1, HBD 0, PSA 24.19, QED 0.19
Compound (SMILES): COc1ccc(C(=O)CCN2CCc3cc(OC)c(OC)cc3C2)cc1.Cl
InChIKey: CMAOROWEWUSABP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.43, ALogP 3.34, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)cc1
InChIKey: XIOICSIJNKZXCI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.55, ALogP 3.17, HBA 7, HBD 1, PSA 92.2, QED 0.54
Compound (SMILES): CCN1/C(=C\c2ccc3ccccc3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: UOHMZCIULLCGBK-UHFFFAOYSA-M
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIKey: VPJGFOVUFUHEMI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.37, ALogP 3.69, HBA 4, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: KEOOBVCBTPKRJN-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 332.4, ALogP 2.5, HBA 4, HBD 1, PSA 77.92, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1
InChIKey: KFLKCCLSDIKUML-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc2ccccc2c1
InChIKey: HWBYNFBJHNGAGA-XMHGGMMESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.53, ALogP 5.05, HBA 5, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): CC(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: GBXSXYPMIFTYHI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.32, ALogP 3.66, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Cc1cc(=O)n2cccc(O)c2n1.Cl
InChIKey: BWZNJERERUMCEE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 176.17, ALogP 0.71, HBA 4, HBD 1, PSA 54.6, QED 0.64
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1
InChIKey: BNPLLZIDWXJZHJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 375.18, ALogP 2.15, HBA 6, HBD 1, PSA 77.75, QED 0.76
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1
InChIKey: XFCYQJAIMRBHBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 3.11, HBA 7, HBD 1, PSA 106.15, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1
InChIKey: AVDKNUNMNZNUPV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 4.56, HBA 5, HBD 1, PSA 89.15, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21
InChIKey: NIGIWYGQQJWVST-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 252.27, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Oc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: GQFSIHBLKPAWTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.33, ALogP 3.72, HBA 5, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): c1cncc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: ZEVUGHNZWGAZNP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.37, ALogP 2.04, HBA 9, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: IEEYGYKWNJUEBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.27, ALogP 2.95, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1
InChIKey: BGTVSCUIMOUGOF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.49, ALogP 3.54, HBA 5, HBD 1, PSA 55.19, QED 0.9
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1
InChIKey: IVQVXCSNUVRUNJ-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 278.31, ALogP 3.12, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3
InChIKey: MCELVCQLZIZHSQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.43, ALogP 2.6, HBA 6, HBD 1, PSA 46.92, QED 0.88