lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: BXSWESRJBMNTNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.41, ALogP 4.35, HBA 4, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CCc1sc(C(=O)Nc2cccc(C(C)=O)c2)cc1C
InChIKey: VUGMHNPFDDMFGJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.38, ALogP 4.07, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3
InChIKey: CEYKPIBPSJPFAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.31, ALogP 2.35, HBA 5, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2c(C)cc(C)cc2cc1C#N
InChIKey: SRBAQYXBBDBCCG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.56, ALogP 3.83, HBA 5, HBD 3, PSA 82.33, QED 0.24
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIKey: HEANSDKCGYGBSW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 3.59, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1ccccc1N1C(=O)CC(Sc2nnc(-c3ccccc3)o2)C1=O
InChIKey: OMRMVTBAHXDHNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.41, ALogP 3.47, HBA 6, HBD 0, PSA 76.3, QED 0.66
Compound (SMILES): COc1ccnc(N2CCN(c3ccccc3)CC2)c1C#N
InChIKey: CVDPZJYJZIAFSJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.36, ALogP 2.29, HBA 5, HBD 0, PSA 52.39, QED 0.87
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1
InChIKey: HRWZBMNGPMIXNH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.76, ALogP 2.25, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC
InChIKey: PFOJVJHQIQHFIH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.5, ALogP 3.68, HBA 4, HBD 3, PSA 79.46, QED 0.61
Compound (SMILES): CCOc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: ZHKSCPQACJHDFA-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 413.57, ALogP 6.56, HBA 3, HBD 1, PSA 25.14, QED 0.35
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(-c2ccc(N(C)C)cc2)c1
InChIKey: RJKKVXQMNOSNTH-KDKRWHCCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.59, ALogP 6.47, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O
InChIKey: KWMDRTWSEXHQAL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 276.06, ALogP 1.93, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): CCN1CCc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2C1
InChIKey: VUVNBAXJXHPVCH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.54, ALogP 4.68, HBA 4, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: BTBWJHWUVXDWSX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.88, ALogP 3.54, HBA 8, HBD 2, PSA 139.88, QED 0.33
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: AUSBZHIMRLADKV-UAKAABGRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O
InChIKey: ZGYGAINWBYACRH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl
InChIKey: FPBUXBXYKIYKGQ-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 432.97, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1
InChIKey: HHLFSADVXXGGKO-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 373.41, ALogP 4.78, HBA 6, HBD 0, PSA 70.27, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: ZABSOVBZDSYFEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.41, ALogP 3.09, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]nc2c1CCCC2
InChIKey: LYWBRJBDEPWFAP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.31, ALogP 1.95, HBA 3, HBD 2, PSA 70.14, QED 0.78
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GYGSCMSWARBFFZ-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 298.3, ALogP 1.68, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Br)cc1)c1ccc(O)cc1O
InChIKey: GVDMPWQNNRNDOG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.14, ALogP 3.29, HBA 3, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)c1ccc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: MMHFIMVWQGGKJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.41, ALogP 2.32, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): O=P(Nc1ccccn1)(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: RFVDUZURTGSWAO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.41, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)nc1-c1ccccc1
InChIKey: YDCIWBQGMNWGIG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.44, ALogP 2.76, HBA 6, HBD 2, PSA 96.85, QED 0.56
Compound (SMILES): COc1ccccc1N1C(C)=CC(=C(C#N)c2nc3ccccc3s2)C=C1C
InChIKey: OLJLWINKWKEFDG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  4860 nM (pChEMBL 5.313000202178955)
Descriptors: MW 385.49, ALogP 5.91, HBA 5, HBD 0, PSA 49.15, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3cccnc23)cc1
InChIKey: BPLZTQSEXUEMKX-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 314.37, ALogP 3.05, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: SKCLVNTZOWQSMK-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 384.82, ALogP 4.84, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccnc1[N+](=O)[O-]
InChIKey: KFYIDMNEXCAYLX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.45, ALogP 1.04, HBA 9, HBD 1, PSA 150.2, QED 0.46
Compound (SMILES): Nc1nnc(-c2ccncc2)s1
InChIKey: KTWDTPBHCWJWGJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.22, ALogP 1.18, HBA 5, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1
InChIKey: BRFSDCKNFZPNGD-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 321.8, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: DCDOJYXANFXQHC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.42, ALogP 4.03, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1
InChIKey: VRWLPPKQGLXEIW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.68, ALogP 4.11, HBA 7, HBD 1, PSA 75.42, QED 0.37
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N
InChIKey: JQPWBOSVYPFINP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.57, ALogP 3.36, HBA 9, HBD 1, PSA 113.65, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1
InChIKey: AIXCLGQVXMIORW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 552.61, ALogP 5.3, HBA 8, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): Cc1c(N=C2C=CC(=O)C=C2)c(=O)n(-c2ccccc2)n1C
InChIKey: OBIVSSBPXGHUBC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.33, ALogP 2.25, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccc(F)cc2)C1=O
InChIKey: NSNIWPXDAPEIHL-CCEZHUSRSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.39, ALogP 2.46, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): COc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1C
InChIKey: SXWPJZVYZIDLIO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 446.6, ALogP 5, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CCC1
InChIKey: SJEWFQUOZVMLPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.37, ALogP 4.4, HBA 5, HBD 1, PSA 68.27, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1
InChIKey: QWMMCZJIYDUMIN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): CCC(SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: HGXUVFLIBUMLOE-XDJHFCHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 4.88, HBA 6, HBD 1, PSA 87.8, QED 0.55
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: XBOOJPHCCDFOQZ-VOTSOKGWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.74, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: GFMCQBPQKHGFRW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.46, ALogP 3.63, HBA 5, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1
InChIKey: JWZRLHFDDPZSSU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1
InChIKey: JPDUGGADVYIFGI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1
InChIKey: CSFPHVYJLJNMSS-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 452.58, ALogP 0.63, HBA 6, HBD 0, PSA 82.63, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)OC2c2ccc(Cl)cc2)cc1
InChIKey: UPRUOKFAVULMIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.75, ALogP 3.94, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIKey: DWLZWPXFRMKZOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: MKZKIBNYBNTYFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.44, ALogP 1.97, HBA 5, HBD 0, PSA 62.21, QED 0.82
Compound (SMILES): CCn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: PLNMBESTBNRYQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.46, ALogP 3.49, HBA 7, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): CCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C
InChIKey: MXYLLFICHDNHPJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 4.74, HBA 4, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)s1
InChIKey: VAPWRUCQACPAMJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.58, ALogP 3.73, HBA 9, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccc(O)cc1
InChIKey: RITVSMBRIJDLQT-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.37, ALogP 3.54, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccccn2)c2ccccc21
InChIKey: RMOXRZZJDRBAOF-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 353.45, ALogP 2.82, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)c1
InChIKey: LARFSQLRRJKLFU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.41, ALogP 5.03, HBA 6, HBD 0, PSA 86.22, QED 0.32
Compound (SMILES): CCCOc1ccc(C(=O)CCN2CCN(C(=O)OCC)CC2)cc1.Cl
InChIKey: MLAGISNHRSIMML-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.44, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc(C)cc1Cl
InChIKey: QBCZZBAFNHRYEB-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 303.79, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(O)cc3)on2)sc(C(C)=O)c1C
InChIKey: GAIRBTBNHGKMEC-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 414.44, ALogP 4.05, HBA 8, HBD 2, PSA 118.73, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: GWJHQYSDQMMZRN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.43, ALogP 3.21, HBA 6, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1C
InChIKey: ORODPPNEKOYZBQ-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 522.63, ALogP 4.15, HBA 7, HBD 2, PSA 126.82, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC2CCCC(C)C2)C(c2ccccc2)NC(=O)N1
InChIKey: AGQLELOQKYYAPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.41, ALogP 3.44, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1ccc(Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: GJVQICAYTNRHPR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.49, ALogP 2.45, HBA 7, HBD 1, PSA 73.85, QED 0.54
Compound (SMILES): CCCc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N
InChIKey: OCDMGUHTSHEJDJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.35, ALogP 3.5, HBA 5, HBD 0, PSA 58.91, QED 0.58
Compound (SMILES): Cc1ccc(C)c(OCCCNC2CCCC2)c1C.O=C(O)C(=O)O
InChIKey: WMZCHXREPIVTSV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.41, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cc1ccc(CN(Cc2cc3cc(C)ccc3nc2O)C(=O)N2CCOCC2)cc1
InChIKey: CXXAAOJUESJZIC-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 405.5, ALogP 4.01, HBA 4, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: AZZCLQRJWLKGDA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.21, ALogP 2.24, HBA 4, HBD 1, PSA 67.49, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4nc(C)cs4)nc3)nc2c1
InChIKey: VCCOMOCJKDPJCU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.51, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CCOC(=O)c1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)CCCC3
InChIKey: KGOIAUHUEDOSHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.52, ALogP 3.03, HBA 8, HBD 0, PSA 84.86, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1
InChIKey: ANCFVCZODLOHLM-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 387.44, ALogP 5.27, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): COc1ccc2nc3c(O)n(Cc4ccco4)cnc-3c2c1
InChIKey: IWPLUNMKXIYMTJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.3, ALogP 2.89, HBA 6, HBD 1, PSA 73.31, QED 0.63
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2c1CCCC2)NC1CCCC1
InChIKey: FKTVRWOFIFGOFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.48, ALogP 2.69, HBA 6, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1
InChIKey: HGRHXNRVXGLWLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)c1cccc(C)c1
InChIKey: BJRBZLITKPMPRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.5, ALogP 4.66, HBA 7, HBD 0, PSA 102.64, QED 0.16
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCC(C)CC2)c1[N+](=O)[O-]
InChIKey: OUCUQQUSZXTVHB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.37, ALogP 1.98, HBA 5, HBD 1, PSA 92.13, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(C)CC1
InChIKey: VQDGHIKGALPXPJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 2.29, HBA 9, HBD 1, PSA 96.62, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)Nn1cnnc1
InChIKey: UPZZRCIUONLQER-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 267.75, ALogP 2.4, HBA 4, HBD 2, PSA 55.1, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: ATKVNSUOTPRKKI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.27, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: ZTJMBAUUSGXQHO-HYFFOGBASA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.51, ALogP 4.38, HBA 6, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
InChIKey: DEXPSLKLBGYAIY-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 450.51, ALogP 2.4, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNC(=O)N2CCOCC2)cc1
InChIKey: GVNKODWYUMWUIP-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 341.43, ALogP 0.71, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: QZNOGWXLGHKSCQ-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 403.48, ALogP 3.21, HBA 5, HBD 1, PSA 61.85, QED 0.56
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)sc2c1
InChIKey: OMFYQJYSZOYJOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.58, ALogP 4.78, HBA 9, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): CCCCN(CC)CCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2
InChIKey: JBCHTYJRWIJAQD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.6, ALogP 3.02, HBA 6, HBD 1, PSA 83.61, QED 0.6
Compound (SMILES): Cn1c(S)nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1
InChIKey: FKNFGKCLAVRRTN-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 392.43, ALogP 5.07, HBA 6, HBD 1, PSA 43.6, QED 0.48
Compound (SMILES): COc1cccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: KJXHKRHIFNEKCK-RRABGKBLSA-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 387.53, ALogP 3.97, HBA 6, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): CCc1n[nH]c2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: AVIZKEGCCZLYLD-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 363.42, ALogP 2.23, HBA 5, HBD 2, PSA 108.03, QED 0.85
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1
InChIKey: MEKYOMCUUHXILY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.6, ALogP 3.42, HBA 7, HBD 2, PSA 155.79, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC
InChIKey: XXLXXHJBDMFJDV-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 404.47, ALogP 3.46, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: FWPHQRYPGHHBFK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.37, ALogP 2.49, HBA 4, HBD 1, PSA 71.93, QED 0.56