lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc21
InChIKey: IRJIUCKHDXLOQX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.53, ALogP 2.45, HBA 8, HBD 0, PSA 110.69, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: SHTKYWSBRDIPDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.82, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1
InChIKey: OVSUBONNIMCYGQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 5.77, HBA 4, HBD 1, PSA 54.71, QED 0.52
Compound (SMILES): COc1ccc(C(CC(=O)Nc2cc(OC)cc(OC)c2)n2cccc2)cc1
InChIKey: QOFNAHJMUADFPJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.44, ALogP 4.13, HBA 5, HBD 1, PSA 61.72, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1
InChIKey: MHPIVQZZFBEHAM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 10311.9 nM (pChEMBL 4.989999771118164)
Descriptors: MW 333.39, ALogP 4.37, HBA 5, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc12
InChIKey: IPPOOQHKZOXIIR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.59, ALogP 6.11, HBA 6, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccccc2F)CC1
InChIKey: ZJDFTCKBNOJBEZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.5, ALogP 4.35, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1cccnc1
InChIKey: ZIOZCHIGHDNIKG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 4.8, HBA 6, HBD 1, PSA 83.97, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)n2ncn(C)c2=S)cc1
InChIKey: GHJUQPDHYJIXSP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.3, ALogP 1.95, HBA 5, HBD 0, PSA 39.82, QED 0.71
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: SUTORUKTZRYGRM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 422.44, ALogP 2.5, HBA 8, HBD 0, PSA 90.08, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1
InChIKey: KXZJBDVSORWXRQ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.85, ALogP 2.42, HBA 6, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): Cc1ccn2c(CNCCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: JSIFRYGOPOKALU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.5, ALogP 2.65, HBA 6, HBD 1, PSA 67.46, QED 0.67
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1nc2ccccc2nc1N1CCOCC1
InChIKey: JIKGSOYLLMHGLU-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 404.47, ALogP 2.82, HBA 6, HBD 0, PSA 67.79, QED 0.67
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1
InChIKey: LKOWSVVTHQWEMB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.14, ALogP 3.81, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
InChIKey: RFMLAKZJWGLPEF-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 280.35, ALogP 1.45, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)nc2sccn12
InChIKey: CRVXKKYRGOSATM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.75, ALogP 3.03, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O
InChIKey: AETNOSHKCHNVBU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.42, ALogP 3.5, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(NN=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C
InChIKey: WSQNZMIETXTQGZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.48, ALogP 3.14, HBA 9, HBD 1, PSA 111.13, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1
InChIKey: XUPFXRGHJNKSBT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.46, ALogP 4.68, HBA 5, HBD 0, PSA 62.29, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C(=O)NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1
InChIKey: QOOYHJLOLPKPKP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.26, ALogP 2.56, HBA 5, HBD 3, PSA 105.76, QED 0.5
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)CF)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: MTIKLEXJGDGAHT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.68, ALogP 2.89, HBA 5, HBD 3, PSA 105.86, QED 0.12
Compound (SMILES): CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1Cl
InChIKey: YVRCNWKFMCSXLI-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 376.85, ALogP 4.01, HBA 6, HBD 0, PSA 59.73, QED 0.54
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COCCN1C(=O)NC(=O)/C(=C\c2ccc(Br)cc2)C1=O
InChIKey: OVDJUOHVBGJAJZ-DHZHZOJOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.17, ALogP 1.56, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCCCN=C(S)Nc1cccc(C(C)=O)c1
InChIKey: IVECNPAJRNITEP-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 250.37, ALogP 3.39, HBA 2, HBD 2, PSA 41.46, QED 0.28
Compound (SMILES): Fc1ccc(Nc2ccnc(Nc3ccc(F)cc3)n2)cc1
InChIKey: JMEJKVASDWENAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.3, ALogP 4.24, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(O)nc4)cc3)sc2c1
InChIKey: KALOAZLRXMEBKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.46, ALogP 4.17, HBA 7, HBD 2, PSA 101.41, QED 0.47
Compound (SMILES): COc1ccccc1OCC(=O)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1
InChIKey: FAIBIPUUIZOJSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.24, ALogP 3.85, HBA 7, HBD 1, PSA 90.65, QED 0.61
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)cc1
InChIKey: RKPCKKVZIFKDTO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 570.35, ALogP 7.38, HBA 4, HBD 1, PSA 56.15, QED 0.14
Compound (SMILES): FC(F)(F)c1cccc(-n2c(S)nnc2Cn2nnc3ccccc32)c1
InChIKey: BUQKCEVOJNEAOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.37, ALogP 3.37, HBA 7, HBD 1, PSA 61.42, QED 0.56
Compound (SMILES): COc1cc2c(cc1NC(=S)NC(=O)c1c(OC)cccc1OC)oc1ccccc12
InChIKey: YRMRRNYGOQLNIB-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 436.49, ALogP 4.74, HBA 6, HBD 2, PSA 81.96, QED 0.44
Compound (SMILES): CCCCNc1nc2ccccc2nc1Cl
InChIKey: LAYLJGOEUYBXMC-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 235.72, ALogP 3.5, HBA 3, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): Cc1cccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C23)c1
InChIKey: NATUCWNZFXNFMR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)c(OC)c2)cc1
InChIKey: BYGHYLSAZJUETA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.58, ALogP 6.18, HBA 8, HBD 0, PSA 80, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1ccc2nsnc2c1
InChIKey: GNYRZYJKRRTCKL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.19, ALogP 3.85, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1cccc(Cl)c1Cl
InChIKey: LFPXYQXNXWBTPU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.29, ALogP 4.57, HBA 5, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIKey: LEMYLEOOQWKHGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.32, ALogP 1.9, HBA 8, HBD 1, PSA 116.94, QED 0.87
Compound (SMILES): CCOC1(OCC)C(c2ccc(Cl)cc2)C(C#N)(C#N)C1(OCC)OCC
InChIKey: IYANXZHYUMRWIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.88, ALogP 4.01, HBA 6, HBD 0, PSA 84.5, QED 0.59
Compound (SMILES): N#Cc1c(N2CCCC2)ccc(Br)c1Cl
InChIKey: GWLVODXBMYUJLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.57, ALogP 3.57, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1
InChIKey: BMSRNAPJWXLPIL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.37, ALogP 3.44, HBA 5, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): C#CCN1C(=O)C(O)(CC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: CTDMJCVOLHIQFS-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.33, ALogP 2.12, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC
InChIKey: NSSUPTGHGVFDHT-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 437.54, ALogP 3.25, HBA 7, HBD 0, PSA 98.99, QED 0.53
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: ZPXUXISKYLODOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.46, ALogP 4.63, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(=O)c3cccs3)cc(-c3nc4ccccc4[nH]3)c2=N)cc1
InChIKey: IQEPIQZUAYUFOR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.49, ALogP 4.2, HBA 7, HBD 2, PSA 96.65, QED 0.41
Compound (SMILES): N#C/C(=C\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIKey: MOSLLERFCQWUHO-VAWYXSNFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.34, ALogP 3.31, HBA 5, HBD 2, PSA 82.96, QED 0.72
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Br-]
InChIKey: ZEHGKSPCAMLJDC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2ccco2)cc1OCC
InChIKey: UKIPMBJTHYQCMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.31, ALogP 3.2, HBA 5, HBD 1, PSA 84.49, QED 0.89
Compound (SMILES): COc1ccc(NC(c2ccccc2)c2ccncc2)cc1.Cl
InChIKey: FPNUGYPZSSKHAA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.37, ALogP 4.29, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)c1C
InChIKey: RCNCYXSNBIHEOC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.68, ALogP 3.16, HBA 9, HBD 2, PSA 130.59, QED 0.32
Compound (SMILES): Cc1cccc(OCc2nnc(S)n2Cc2ccccc2)c1
InChIKey: MBSPMFAGLHRSNC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)c1
InChIKey: WUFOGAVWXSEYFF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.62, ALogP 2.8, HBA 7, HBD 1, PSA 111.18, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C
InChIKey: DDKHDACZNQQLTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.57, ALogP 1.88, HBA 9, HBD 1, PSA 115.32, QED 0.41
Compound (SMILES): Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)c(C#N)cc2c1
InChIKey: GZKTTXCACAJHPS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.96, ALogP 3.89, HBA 5, HBD 0, PSA 77.3, QED 0.62
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: ZXNZNMBCXWERQM-KAHBHVHYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.37, ALogP 3.33, HBA 3, HBD 2, PSA 72.31, QED 0.79
Compound (SMILES): CC(=O)C(S)=NN(c1ccccc1)c1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: KVQJPSQDXLOQCN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.95, ALogP 5.56, HBA 6, HBD 1, PSA 63.38, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1sccc1C)N2
InChIKey: RWQHEWFWLKRKOL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.41, ALogP 4.51, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c2c1CCCC2
InChIKey: CGAFUKHGBRRBDA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.43, ALogP 4.3, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CC(O)CNCCCOc1cccc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIKey: IBUILGYDIZDZBA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.29, ALogP 2.44, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2)cc1
InChIKey: JSIFDUAOMPCNMK-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 313.38, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COC(=O)C(Cc1cccc(C)n1)(c1ccccc1)c1ccccc1
InChIKey: KJJSYRYJTJRJJO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92465 nM (pChEMBL 4.033999919891357)
Descriptors: MW 331.42, ALogP 4.09, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)cc1
InChIKey: ZERNVEIBAJRATR-STZFKDTASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.44, ALogP 4.03, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: IQVJEHXVGHGOKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.3, ALogP 3.15, HBA 5, HBD 1, PSA 72.43, QED 0.78
Compound (SMILES): Cc1cc(C)c(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1C
InChIKey: XKNQROQLRABAHJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.57, ALogP 3.69, HBA 6, HBD 2, PSA 122.33, QED 0.71
Compound (SMILES): CNC(SCc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: ADYXXNPYJZVSKQ-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 319.39, ALogP 1.4, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: RSUNVBITOJEYPG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.56, ALogP 4.09, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCc2ccccc21
InChIKey: JBLVSDNOXZIPCF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.47, ALogP 2.3, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: PSCDQAOHXZYSLF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.85, ALogP 4.3, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S
InChIKey: YLJLGINNNQCSMD-VIFPVBQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.29, ALogP 0.85, HBA 4, HBD 1, PSA 75.48, QED 0.5
Compound (SMILES): CCS(=O)(=O)NCCc1csc(-c2cccnc2)n1
InChIKey: SWERIVHDSRGASR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.41, ALogP 1.69, HBA 5, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): CCN(CC(=O)Nc1ccccc1-c1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: JEXXVBQPAVICRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.49, ALogP 4.46, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): COc1ccc(N(C)C(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1
InChIKey: LZTJYQNYIOZDEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.87, ALogP 5.39, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: WUYVBSRCBSYWEE-UITAMQMPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): CN1/C(=C\C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)(C)c2ccccc21
InChIKey: DKXBRHMVHSKCKJ-QJOMJCCJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.57, ALogP 4.36, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1
InChIKey: WDQMPWLUTRICDE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.53, ALogP 1.87, HBA 9, HBD 3, PSA 135.2, QED 0.48
Compound (SMILES): Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XKDDPOBSDPICRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 2.42, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1
InChIKey: OYAJGXDSVFXBGY-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 312.37, ALogP 2.36, HBA 6, HBD 0, PSA 65.53, QED 0.86
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1
InChIKey: YPLKONBILYYUNS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.48, ALogP 2.2, HBA 7, HBD 2, PSA 101.78, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
InChIKey: UPXYZCGTGWVMIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 4.34, HBA 6, HBD 0, PSA 66.12, QED 0.43
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1
InChIKey: ZRBPFRLPQKSRGL-KAMYIIQDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): NNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12
InChIKey: PENBHWOMELFZCZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.75, ALogP 2.88, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1
InChIKey: DSZQXRBYEHQNKQ-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 473.51, ALogP 3.87, HBA 6, HBD 0, PSA 96.88, QED 0.44
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2cc3c(s2)CCC(C)C3)c1C
InChIKey: CDAPYQPMGBZKAR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)C(C)(C)C)sc2c1
InChIKey: MZEDGLINFNOBRO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 292.36, ALogP 3.07, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: WHGZZBPJKOXVFV-PPHPATTJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.34, ALogP 2.42, HBA 5, HBD 1, PSA 64.94, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C2=NC(CC(C)C)CO2)cc1
InChIKey: HFURFYKHLLQDKB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.34, ALogP 2.84, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KZTZGDWERAVKKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.5, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): CC(=O)OC(C)(CCC(C)(OC(C)=O)C(C)=O)C(C)=O
InChIKey: BBUIONJEQWHHHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.32, ALogP 1.59, HBA 6, HBD 0, PSA 86.74, QED 0.66
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCOCC2)C1=O
InChIKey: KJYYACXPKWCNSE-BUHFOSPRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.44, ALogP 0.45, HBA 6, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: HAHIVCVVXANHNC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.78, ALogP 3.23, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): O=C1NC(=S)N/C1=C/C=C/c1ccccc1
InChIKey: LGQKHJZJGVVDAQ-DAAQNPAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 230.29, ALogP 1.59, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): O=C(c1nnc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IURIKAOOHBNNEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.37, ALogP 2.44, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: FKDYXZIMENMOCZ-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 365.46, ALogP 3.49, HBA 5, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
InChIKey: LJAVIEUWQYYONW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.61