lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc12
InChIKey: VODJZGTWHHSHOF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.29, ALogP 6.05, HBA 5, HBD 2, PSA 79.42, QED 0.41
Compound (SMILES): Cc1ccc(-c2csc(C3C(N)=NC(S)=C(C#N)C34CCCCC4)n2)cc1
InChIKey: QGXCRUVIXCXSER-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.57, ALogP 5.19, HBA 6, HBD 2, PSA 75.06, QED 0.69
Compound (SMILES): Cc1cc(C)c2c3c(sc2n1)C(c1ccccc1)C(C#N)=C(N)O3
InChIKey: GZUOTRVJWDNTPO-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 333.42, ALogP 4.13, HBA 5, HBD 1, PSA 71.93, QED 0.73
Compound (SMILES): COC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: ZHLXMOCANFFGJO-HKWRFOASSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.44, ALogP 4.28, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: NNBAZVUVMQINHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C)cc1
InChIKey: SPKWBWGLHCXNMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.36, ALogP 1.23, HBA 7, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)C2CCCCC2C(=O)OCC(F)(F)F)o1
InChIKey: OKXHJRKDYZGAEA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.37, ALogP 2.98, HBA 6, HBD 1, PSA 94.84, QED 0.7
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2c(C)cc(C)cc12
InChIKey: ZDLUDHAOMGAVFZ-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 306.39, ALogP 3.51, HBA 4, HBD 3, PSA 82.33, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: GQKNIBASRJXHPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.33, ALogP 3.76, HBA 4, HBD 1, PSA 71.82, QED 0.45
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc2ccccc12
InChIKey: YWBYDNKDUSJGHK-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.49, ALogP 4.65, HBA 5, HBD 0, PSA 60.48, QED 0.64
Compound (SMILES): O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)Nc1ccc(F)c(F)c1
InChIKey: AUUPYCHYWBKMAE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.46, ALogP 5.49, HBA 7, HBD 2, PSA 88, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c(O)nc1C
InChIKey: FXDLBWVSYYXICK-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 253.25, ALogP 1.45, HBA 6, HBD 1, PSA 85.72, QED 0.82
Compound (SMILES): CCn1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: CMTWATSNKIHECK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.28, ALogP 2.9, HBA 4, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccccc1Cl
InChIKey: WWZKTJWODSYAGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.69, ALogP 5.21, HBA 4, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIKey: BYHGFIYOZJWIDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.41, ALogP 5.16, HBA 5, HBD 1, PSA 72.31, QED 0.44
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: MEOGKJOTLWVCRS-RMKNXTFCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl
InChIKey: PSYFVGWQOHNAMX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.78, ALogP 3.4, HBA 6, HBD 0, PSA 74.08, QED 0.52
Compound (SMILES): CSc1nc(NCC(C)C)c2c3c(sc2n1)CN(C)CC3
InChIKey: DWUSHQCRSFVQQX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.5, ALogP 3.47, HBA 6, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCSc1ccc(C)cc1
InChIKey: VZAGUJDYNMRTEI-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 366.94, ALogP 4.96, HBA 3, HBD 2, PSA 33.62, QED 0.25
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1
InChIKey: ZBNBGBHHMXWEFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.43, ALogP 2.96, HBA 5, HBD 2, PSA 65.36, QED 0.82
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCCCC32)c2ccccc21
InChIKey: PEZJSTDHNRFYFO-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 355.4, ALogP 2.41, HBA 5, HBD 1, PSA 117.7, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1
InChIKey: HOKVZBUGMQEHAA-HZOWPXDZSA-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 421.41, ALogP 4.7, HBA 6, HBD 2, PSA 127.62, QED 0.32
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1cccc(Cl)c1
InChIKey: GPJJDLAEOMLTON-ZROIWOOFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC(C)CN1C(=O)/C(=C(/C#N)C(=O)NC2CCCCC2)c2ccccc21
InChIKey: QKAULYITMLHXNX-ZPHPHTNESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 1, PSA 73.2, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIKey: CBTVICGCXKAORE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.37, ALogP 3.9, HBA 7, HBD 0, PSA 88.92, QED 0.46
Compound (SMILES): Cc1nc(N2CCOCC2)sc1C(=O)NN
InChIKey: SFOYVDNMMBLLAI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.3, ALogP -0.11, HBA 6, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): CC1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O
InChIKey: QZWBWWQHXCDALU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIKey: KOWFRUBMSHYORP-BOPFTXTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.83, ALogP 3.55, HBA 6, HBD 2, PSA 126.15, QED 0.33
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1N1CCOCC1
InChIKey: PQXVZUDHIBTBSQ-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 431.51, ALogP 2.68, HBA 6, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIKey: OWTLDMOMHZQGCT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.31, ALogP 2.54, HBA 6, HBD 2, PSA 93.06, QED 0.63
Compound (SMILES): Cc1ccc(NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1
InChIKey: NKIGFSGGTQFESG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.48, ALogP 4.29, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): CCn1cnc2c1c(=O)n(Cc1nnc3n1-c1ccccc1SC3)c(=O)n2Cc1ccccc1
InChIKey: NRMSEKVXMCBUJX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.55, ALogP 2.66, HBA 10, HBD 0, PSA 92.53, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: VCGYNRNTEBKAIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.44, ALogP 4.19, HBA 8, HBD 2, PSA 110.05, QED 0.51
Compound (SMILES): Cc1ccc(-c2csc3nc(CN(C)Cc4ccccc4)nc(O)c23)cc1
InChIKey: WDONVFSQRJZLAA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.5, ALogP 5, HBA 5, HBD 1, PSA 49.25, QED 0.53
Compound (SMILES): N#Cc1c(Nc2cccc(F)c2)sc2c(O)cc(O)nc12
InChIKey: QUYUSYKRTLHZPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.3, ALogP 3.46, HBA 6, HBD 3, PSA 89.17, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIKey: WTFVDPWAUMHNLS-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 403.51, ALogP 5.13, HBA 5, HBD 1, PSA 78.92, QED 0.6
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccc(F)cc1
InChIKey: UCKMAYAEGOOXBZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 21055 nM (pChEMBL 4.679999828338623)
Descriptors: MW 267.3, ALogP 4.26, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: MODYTSKTBVYVKC-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 385.42, ALogP 5.05, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): CCCOc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: QQIKEEHMGPQKIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)COc2cccc3cccnc23)no1
InChIKey: DQGKRJFDXADHFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.29, ALogP 2.55, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: XFENZWARCAUGLQ-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 488.3, ALogP 5.06, HBA 7, HBD 1, PSA 105.97, QED 0.38
Compound (SMILES): Sc1nnc(C2CC2)n1Cc1ccccc1
InChIKey: KERPBPQHHRPCMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.32, ALogP 2.49, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1
InChIKey: ITSJXNLSSAAKJV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.34, ALogP 4.29, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Sc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: QKLMWNVNJBXKRG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 227.29, ALogP 3.78, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21
InChIKey: KQLBUEQLYVZKDN-ATVHPVEESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.91, ALogP 4.71, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COC(=O)/C=C1/SC(NNC(=O)c2ccccc2C)=NC1=O
InChIKey: QCJDJUOPKBCPSU-JXMROGBWSA-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 319.34, ALogP 0.92, HBA 6, HBD 2, PSA 96.86, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: DJIDXEXAFYBXBK-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 349.41, ALogP 4.01, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1
InChIKey: YFBMJEBQWQBRQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.36, ALogP 4.32, HBA 3, HBD 2, PSA 55.28, QED 0.7
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H](c3ccco3)C3(C(=O)c4ccccc4C3=O)C3c4ccccc4C=NN32)cc1
InChIKey: BMFQCVHYRACUGY-VEPNZUSMSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 502.53, ALogP 5.09, HBA 7, HBD 0, PSA 89.18, QED 0.29
Compound (SMILES): C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: YRHOURFJUOSMPW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.83, ALogP 3.99, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-FLIBITNWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)cc1
InChIKey: IDTZKRYMNORBJF-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 389.48, ALogP 5.19, HBA 5, HBD 2, PSA 81.15, QED 0.51
Compound (SMILES): CCC1CCC2(CC1)NN=C(S)NN2
InChIKey: YGDFYTXKTIMKDV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.34, ALogP 1.18, HBA 4, HBD 4, PSA 48.45, QED 0.5
Compound (SMILES): COc1ccc(C2=CC(c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
InChIKey: GYSCDEYUAYFBOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.9, ALogP 3.89, HBA 9, HBD 1, PSA 91.91, QED 0.49
Compound (SMILES): COCCN(C(C)=O)c1nnc(-c2ccccn2)s1
InChIKey: VHKPWDRESDXUPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.34, ALogP 1.6, HBA 6, HBD 0, PSA 68.21, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1
InChIKey: WTDAXWUPWALGAO-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 520.59, ALogP 4.24, HBA 8, HBD 1, PSA 106.41, QED 0.31
Compound (SMILES): COc1cccc(/C=C(/CC(=O)Nc2ccc(N3CCOCC3)cc2)c2nc3ccccc3s2)c1
InChIKey: BBRZYKRLSUTSMP-FXBPSFAMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.61, ALogP 5.71, HBA 6, HBD 1, PSA 63.69, QED 0.36
Compound (SMILES): COc1c(Cl)cccc1-c1cn2ccccc2n1
InChIKey: BDLLDQBFNYGYTQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.71, ALogP 3.66, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1
InChIKey: ORSGVTVQFYTSLT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 380.5, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cc1
InChIKey: UEAMJCFZTDEOAL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.35, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1
InChIKey: FFMKIQOVUJJMQC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.49, ALogP 3.3, HBA 8, HBD 3, PSA 109.15, QED 0.52
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1ccc2cc[nH]c2c1
InChIKey: IJFGUIKQFFJPDS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.4, ALogP 3.31, HBA 3, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: XBXVUKKKEYEPTR-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 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc2c3ccccc3nc-2c(O)n1C
InChIKey: FPOSQCUJYPDCLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.51, ALogP 3.66, HBA 6, HBD 1, PSA 71.25, QED 0.55
Compound (SMILES): CCOc1ncccc1C(=O)Oc1ccc2c(c1)OCO2
InChIKey: CRKMYLFKKSJEED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.27, ALogP 2.43, HBA 6, HBD 0, PSA 66.88, QED 0.64
Compound (SMILES): CCCCCC(=O)N(O)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: HPSIGLZQAMAXHS-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 304.35, ALogP 2.12, HBA 4, HBD 1, PSA 77.92, QED 0.38
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIKey: AIIDFWVDDLHSJP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.51, HBA 6, HBD 0, PSA 78.11, QED 0.48
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1
InChIKey: CJOKZQXLSSIEPY-GOBGXLLKSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  34176 nM (pChEMBL 4.466000080108643)
Descriptors: MW 350.37, ALogP 3.63, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIKey: DMGGJCYYAQOUKF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 446.33, ALogP 3.47, HBA 6, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1
InChIKey: GGNVUUYFBLWSNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.42, ALogP 4.94, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc3ccccc3c2n1
InChIKey: ZDXUUJBEVOTKDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.47, ALogP 3.88, HBA 6, HBD 1, PSA 74.08, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: MYYIHYITRHWMGQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.2, ALogP 5.56, HBA 3, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O
InChIKey: UQCLCESEXBRIHE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.89, ALogP 5.18, HBA 5, HBD 1, PSA 73.98, QED 0.61
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)[nH]n1
InChIKey: SFBMMSWLODLMIY-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 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.49, ALogP 4.08, HBA 4, HBD 2, PSA 82.6, QED 0.46
Compound (SMILES): Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)OCC(=O)NC1CCCCC1
InChIKey: PWTYGDOFAUBOTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.52, ALogP 2.39, HBA 7, HBD 3, PSA 123.41, QED 0.62
Compound (SMILES): CNC.Cc1cccn2c(NCC3CCCO3)c(C(C)C)nc12.Cl
InChIKey: WBNYNUPAMVWXDS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.47
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: VQQFAUPTYQPPHA-BQYQJAHWSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 322.27, ALogP 1.2, HBA 7, HBD 1, PSA 124.84, QED 0.35
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cccc(OC)c2)c1N
InChIKey: GKKJCLSEGCQGOQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.4, ALogP 3.04, HBA 7, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1
InChIKey: ZVPXBBNANIZFJR-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 329.4, ALogP 3.84, HBA 6, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): CCN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: LHYCJLHQBCUQPC-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 397.44, ALogP 2.92, HBA 6, HBD 1, PSA 97.17, QED 0.72
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NN)ccc3n2)cc1
InChIKey: ZEMHSKZXJQSYMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 1.61, HBA 5, HBD 2, PSA 81.65, QED 0.43
Compound (SMILES): CCOc1nc(NCc2ccco2)nc(Nc2ccc(OC)cc2)n1
InChIKey: BGNRNHURFTWOAG-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 341.37, ALogP 3.23, HBA 8, HBD 2, PSA 94.33, QED 0.64
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: IMIGGQYIQJBUQY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): Cc1cccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)c1
InChIKey: QTBUIKPMAKDYDG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.44, ALogP 4.47, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): COCC(C)n1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O
InChIKey: AIOSGVDXQGBOBE-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 388.45, ALogP 3.28, HBA 8, HBD 0, PSA 83.56, QED 0.35
Compound (SMILES): CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccc(C)cc4)c(=O)c3cc2CO1
InChIKey: HPIKFZCADMHNBF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.47, ALogP 3.99, HBA 5, HBD 1, PSA 59.91, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)c(O)c1
InChIKey: ZRVVXIGRKYZYGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2
InChIKey: LRNPSGUAFBKGRH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.23, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1cccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)c1
InChIKey: ARWLDVFFXYMIPI-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 449.62, ALogP 4.96, HBA 5, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NCc1ccco1
InChIKey: BXNBSEVTFJGFHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.88, ALogP 4.68, HBA 6, HBD 1, PSA 81.43, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NC3CCCC3)n2)cc1OC
InChIKey: ZJJDJLGQQSIOGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.37, ALogP 4.53, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): Sc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIKey: UBSDNTVPHQQNPN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.38, ALogP 3.19, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): CCN1CCN(CC(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: MUGLHSFGXZFMER-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.57, ALogP 3.54, HBA 5, HBD 0, PSA 53.09, QED 0.62