lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: WYTYBZLFHVSJAB-RIYZIHGNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1
InChIKey: GZPGHDAIAPAPAO-DJKKODMXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.35, ALogP 1.56, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C(\C)c2ccc(OC)cc2)n1
InChIKey: GMQRKHSIRSGZOM-SSDVNMTOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.41, ALogP 2.58, HBA 8, HBD 3, PSA 96.35, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: KHUBWTYTOXSIPC-SJVSIACESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.42, ALogP 2.63, HBA 8, HBD 5, PSA 174.39, QED 0.12
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)c1O
InChIKey: MUEGUSSEFNNZGS-KEBDBYFISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1cccc(F)c1
InChIKey: NYGBSKXUAIDKPT-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.31, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: WKFXTIQUEBIYES-RGVLZGJSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.88, ALogP 1.74, HBA 8, HBD 2, PSA 151.44, QED 0.37
Compound (SMILES): CC/N=c1\sc2ccccc2n1CC(O)COc1ccccc1
InChIKey: WFIDMBLQNBLRND-HNENSFHCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  29100 nM (pChEMBL 4.535999774932861)
Descriptors: MW 328.44, ALogP 3.06, HBA 5, HBD 1, PSA 46.75, QED 0.76
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2cccnc2)cs1
InChIKey: FPPSBYQFUZCPJI-LZYBPNLTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 3.03, HBA 4, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: ODVLPCJRMFAPLC-DYTRJAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.45, ALogP 3.81, HBA 8, HBD 1, PSA 120.49, QED 0.22
Compound (SMILES): CCOC(=O)C(/C=N/c1ncccc1C)=C(/O)OCC
InChIKey: WXXFJZJGEWIUHR-XXDWKQJCSA-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 278.31, ALogP 2.46, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1
InChIKey: YSRSTHRZPBQBRC-UDWIEESQSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.42, ALogP 3.74, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1
InChIKey: RYVNKLPZPBQMJK-JXAWBTAJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.36, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: HLGOBKNZSVUVQU-GZKUGWNMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.35, ALogP 1.87, HBA 5, HBD 2, PSA 113.7, QED 0.34
Compound (SMILES): C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIKey: CWSIRDWGYWYIEI-XYOKQWHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCN(CC)c1cnn(C/C(=N\OC)c2ccc(Cl)cc2)c(=O)c1Br
InChIKey: QPBPIYCOGJHMSC-KGENOOAVSA-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 427.73, ALogP 3.56, HBA 6, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIKey: ONBXDFRLVYNXBM-OVCLIPMQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 334.36, ALogP 2.6, HBA 8, HBD 1, PSA 106.72, QED 0.36
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1
InChIKey: FXIHHVGINKNRKU-LICLKQGHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 3.3, HBA 4, HBD 2, PSA 66.21, QED 0.56
Compound (SMILES): O=C(N/N=C\c1ccc(Cl)cc1)C1=NOC2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OCC12
InChIKey: USHWITWEJNKPFU-ZMFRSBBQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 513.94, ALogP 3.11, HBA 9, HBD 1, PSA 127.89, QED 0.37
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: KFBJYWNXLRBSEV-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.36, ALogP 3.57, HBA 5, HBD 2, PSA 63.35, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1C
InChIKey: WPUAYWOFOBRTRK-GIJQJNRQSA-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 315.4, ALogP 2.25, HBA 4, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: CJRJTOWKOUBTTF-YDZHTSKRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.82, ALogP 4.08, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: FHRQKJRFJRVOQR-UFWORHAWSA-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 357.82, ALogP 4.64, HBA 6, HBD 1, PSA 55.74, QED 0.55
Compound (SMILES): CCCC/C(C)=N/NC(=O)C(=O)NCCc1ccccc1
InChIKey: ZEUZCZSNCDHRGX-QGOAFFKASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.38, ALogP 2.03, HBA 3, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])ccc12
InChIKey: JGUADSFMLMTENH-KEBDBYFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.34, ALogP 2.54, HBA 7, HBD 1, PSA 124.04, QED 0.3
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C)cc1
InChIKey: XVYRUUGWAWBZML-HMMYKYKNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.45, ALogP 3.43, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KGHILLLLKWXIJN-ZMOGYAJESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.97, ALogP 4.03, HBA 8, HBD 2, PSA 101.63, QED 0.2
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccccc1O
InChIKey: FBWKZUXQSNCKMS-YBFXNURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 2.57, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): N/N=C1\CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIKey: GUMYYOVDQAYOJW-RVDMUPIBSA-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 244.25, ALogP 2.08, HBA 4, HBD 2, PSA 97.31, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)c1
InChIKey: LTKPGVQPWOADDE-SSDVNMTOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.41, ALogP 2.37, HBA 4, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccccc1O
InChIKey: XZQCUPIUYYMWIB-MDWZMJQESA-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 218.26, ALogP 1.64, HBA 3, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2cc(C)on2)c(OC)c1
InChIKey: SCENMVCXCVKMQD-YUCFAPOASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.3, ALogP 3.3, HBA 6, HBD 1, PSA 77.08, QED 0.67
Compound (SMILES): O=C(CCCCCCCCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1
InChIKey: JXQWBPVIVYZQDL-YHARCJFQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 3.59, HBA 6, HBD 2, PSA 109.2, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2C(F)(F)F)c1
InChIKey: FGYCWERIGYPTAB-KTZMUZOWSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 425.79, ALogP 5.7, HBA 2, HBD 2, PSA 36.42, QED 0.29
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc(OC)c1O
InChIKey: WKOMRUVWKXBOPZ-QGMBQPNBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.44, ALogP 2.05, HBA 9, HBD 3, PSA 110.44, QED 0.46
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1O
InChIKey: NVYKERQTNGMWCH-MFOYZWKCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.73, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1
InChIKey: LOVKWKUDQPBPPC-MFKUBSTISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 5.02, HBA 5, HBD 2, PSA 79.37, QED 0.23
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: JHOQUANAENHCIM-NLRVBDNBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.52, ALogP 4.23, HBA 3, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)N/N=C/c1cccs1
InChIKey: DXYVSIQLLXBQNA-LICLKQGHSA-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 295.37, ALogP 3.37, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3ccccc3)sc2n1
InChIKey: SLDJGKWXBYIUMX-DJKKODMXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.41, ALogP 3.26, HBA 5, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
InChIKey: PDASVUOBQIGKGC-HOYZAGQZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.52, ALogP 1.5, HBA 9, HBD 2, PSA 167.54, QED 0.38
Compound (SMILES): O=C(Oc1cccc(/C=N/NC(=O)c2ccccn2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: HIUXJJIBCVGKFM-LPYMAVHISA-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 390.36, ALogP 2.97, HBA 7, HBD 1, PSA 123.79, QED 0.23
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: XPYISUSPQPYMSS-CGOBSMCZSA-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 343.69, ALogP 3.9, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=c1/c(=C/c2ccccn2)sc2n1CN(c1ccccc1)CN=2
InChIKey: OCRQQABGMPLXQL-GDNBJRDFSA-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 322.39, ALogP 1.19, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C/c1ccccc1
InChIKey: YKQRPDWGZFHRFB-SDKHNTRVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 3.02, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1
InChIKey: DMLFSTOYYDTUGW-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.26, ALogP 3.14, HBA 2, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): O=C(N/N=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1
InChIKey: XVABESYUXCHTBC-MTJSOVHGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.84, ALogP 4.38, HBA 5, HBD 1, PSA 67.76, QED 0.31
Compound (SMILES): C/C(=N\CCCn1ccnc1)C1=C(O)c2ccccc2C1=O
InChIKey: VSPHMTIGIWKIMZ-XDHOZWIPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.9, HBA 5, HBD 1, PSA 67.48, QED 0.68
Compound (SMILES): C[N+](C)=C1SCC(C)(/C=N/O)S1.[Br-]
InChIKey: WGZWSYFREMSEPZ-ZFXMFRGYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 205.33, ALogP 1.31, HBA 4, HBD 1, PSA 35.6, QED 0.3
Compound (SMILES): C=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O
InChIKey: AMJMAOYRGJLIFG-CAOOACKPSA-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 272.31, ALogP 1.99, HBA 6, HBD 1, PSA 72.53, QED 0.64
Compound (SMILES): CCO/C(O)=C(\C#N)c1cnc2ccccc2n1
InChIKey: PQCBMVOHQMFWHW-UKTHLTGXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.25, ALogP 2.42, HBA 5, HBD 1, PSA 79.03, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1(c1ccccc1)c1ccccc1
InChIKey: QFKVHBBXWLVKKI-PXLXIMEGSA-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 330.39, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CC/N=C/C2=C(O)CC(C)(C)CC2=O)CC1
InChIKey: LHPFWUQPUVOTQM-JVWAILMASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 449.55, ALogP 3.23, HBA 7, HBD 1, PSA 90.28, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)o1
InChIKey: BCEYYNHCPQJNKB-XSFVSMFZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 4.63, HBA 3, HBD 0, PSA 28.74, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cc2c(ccc3ccccc32)o1
InChIKey: GUCRFAQITUWSDD-AUEPDCJTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 4262 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.23, ALogP 5.36, HBA 4, HBD 2, PSA 74.83, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1
InChIKey: YNYSTURMCZSFIZ-QGMBQPNBSA-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 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): CCOc1ccc(Oc2c(/C=N/NC(C)=O)c(C)nn2-c2ccccc2)cc1
InChIKey: SXZZVEFPKRTJTP-HYARGMPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.43, ALogP 3.84, HBA 6, HBD 1, PSA 77.74, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1
InChIKey: SEODKLQGXIXELB-BUVRLJJBSA-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 371.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.43, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)c(C)c1
InChIKey: XCVWABSUYFCVKS-LPYMAVHISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 3.31, HBA 5, HBD 1, PSA 64.85, QED 0.65
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIKey: MZMSTCBULXIQJK-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 3.41, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIKey: TXKZEVWJSFXKFZ-CXUHLZMHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.36, ALogP 2.59, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
InChIKey: ZKKUAXMYCWXKSZ-YDZHTSKRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)o1
InChIKey: CMMOPYHZQSSZQU-OMCISZLKSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 344.34, ALogP 1.02, HBA 10, HBD 2, PSA 150.25, QED 0.51
Compound (SMILES): O=C(N/N=C\c1cccs1)c1sccc1-n1cccc1
InChIKey: VLIXWSAXCYRWFX-GDNBJRDFSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.4, ALogP 3.36, HBA 5, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COc1cc(/C=N/OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F
InChIKey: FKKHUIVWFKFICI-CNHKJKLMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.38, ALogP 0.95, HBA 7, HBD 1, PSA 103.29, QED 0.52
Compound (SMILES): C=C1S/C(=N/c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2
InChIKey: CWFIQSRJYAZENI-SLEBQGDGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 19782 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.48, ALogP 8.3, HBA 4, HBD 0, PSA 32.67, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIKey: GIRKNDSBKWKUKP-OVCLIPMQSA-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 351.34, ALogP 1.63, HBA 7, HBD 3, PSA 142.13, QED 0.42
Compound (SMILES): C/C(CC(=O)NCc1ccccc1)=N\NC(N)=S
InChIKey: ASFYIJPQISOLKZ-OQLLNIDSSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.35, ALogP 0.9, HBA 3, HBD 3, PSA 79.51, QED 0.42
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1ccccc1
InChIKey: OJQGCXWAUSDJNL-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccccc1F
InChIKey: ORQJSGILKQQCKM-HIXSDJFHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 2.11, HBA 4, HBD 1, PSA 47.94, QED 0.83
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)c1
InChIKey: DHVQIHOMKVDYMY-ZVHZXABRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.42, ALogP 4.07, HBA 7, HBD 2, PSA 106.45, QED 0.24
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: LMMAFKCGZFAZEO-PCLIKHOPSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5089 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): C/C(=N/NC(=O)CSc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: OFUPRXPIQWKZAD-BOPFTXTBSA-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 330.37, ALogP 2.62, HBA 6, HBD 1, PSA 97.49, QED 0.38
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl
InChIKey: FERRQCUKQKYPTI-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.84, ALogP 3.38, HBA 6, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccs2)c1
InChIKey: IAROKDGFQBZWRY-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cn1
InChIKey: ZEGLBJSOKOCXOY-SXGWCWSVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.28, ALogP 2.06, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: OGYCRKGLFBQVCS-MKMNVTDBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  14207 nM (pChEMBL 4.8470001220703125)
Descriptors: MW 319.28, ALogP 0.66, HBA 8, HBD 3, PSA 142.88, QED 0.42
Compound (SMILES): CCNC(=O)O/N=C(\C)c1sc(-c2ccccc2)nc1C
InChIKey: BMFTYKJCWDFBBX-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.39, ALogP 3.59, HBA 5, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)o1
InChIKey: CJRHVDHTAHKRBB-DEDYPNTBSA-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 304.35, ALogP 4.02, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccccc3c2=O)cc1
InChIKey: TUJGWNVEVZOMRG-GRSHGNNSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.32, ALogP 2.57, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)o1
InChIKey: AMFHUDPQIPHXIT-SRZZPIQSSA-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 438.24, ALogP 5.01, HBA 7, HBD 1, PSA 106.45, QED 0.27
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(CC)CC)cc1
InChIKey: XTBGIYUJVPYAFL-HPNDGRJYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.59, ALogP 4.94, HBA 7, HBD 1, PSA 88.43, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: JDRVUPYLRWQRFM-NDZAJKAJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 563.08, ALogP 5, HBA 7, HBD 2, PSA 108.69, QED 0.23
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl
InChIKey: HPANKOAMAZQKDA-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.86, ALogP 4.62, HBA 4, HBD 3, PSA 86.86, QED 0.33
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccccn3)c2)cc1
InChIKey: LFAAJCXDLGLCHE-HYARGMPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.46, ALogP 2.65, HBA 6, HBD 2, PSA 109.75, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C2COc3ccccc3O2)o1
InChIKey: UUEOYLHPWXEMAE-RQZCQDPDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.33, ALogP 1.64, HBA 6, HBD 1, PSA 76.3, QED 0.69
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC1=NC(=O)CC(C(=O)Nc2ccccc2)S1
InChIKey: YKTGNORZOCKCFV-AFUMVMLFSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.51, ALogP 3.34, HBA 7, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c(C)c1
InChIKey: PGKOVLOMPGMFOB-YDZHTSKRSA-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 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccncc1
InChIKey: PDQJJDIHLHCJEC-NDENLUEZSA-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 339.42, ALogP 2.6, HBA 6, HBD 1, PSA 72.17, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1cccc(F)c1)=N\NC(=O)c1ccncc1
InChIKey: MLYVOPYISWIQSW-RGVLZGJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.32, ALogP 2.36, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: KPURNVUPLBEYBB-WKIKZPBSSA-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 426.48, ALogP 3.98, HBA 6, HBD 2, PSA 76.88, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: LCOTVQMHWWQDAM-RGVLZGJSSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.35, ALogP 2.89, HBA 3, HBD 3, PSA 86.35, QED 0.51