lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)c(C)c1
InChIKey: WOQJKKKVACEACJ-RQZCQDPDSA-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 297.38, ALogP 4.47, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: GFHLDWKQTUPVMO-HZHRSRAPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.49, ALogP 3.57, HBA 5, HBD 2, PSA 96.86, QED 0.45
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2
InChIKey: VHBFOLKTZOKSCA-CHHVJCJISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.33, ALogP 2.55, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccc(/C=N/n2cnnc2)cc1
InChIKey: ATPDUAOCUJXURM-UFFVCSGVSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  4670 nM (pChEMBL 5.330999851226807)
Descriptors: MW 350.33, ALogP 2.3, HBA 8, HBD 0, PSA 95.67, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C(/C=N/n2c(C(F)(F)F)nc3ccccc3c2=O)=C(O)C1
InChIKey: OSKIJRZVTMMZFP-LSFURLLWSA-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 379.34, ALogP 3.45, HBA 6, HBD 1, PSA 84.55, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1
InChIKey: LHKIZJGGPDLGSE-WOJGMQOQSA-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 322.37, ALogP 1.65, HBA 6, HBD 1, PSA 75.41, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(/N=C/c3ccc(C)o3)CC2)cc1
InChIKey: SRPFVHCAFYFSOT-QGOAFFKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.38, ALogP 3.05, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC1c1ccccc1
InChIKey: XWSCVMAVNUNPBO-WOJGMQOQSA-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 309.32, ALogP 2.85, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC/C(=N/Cc1ccccc1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: GMQWOMQPPVVNQD-QFEZKATASA-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 430.46, ALogP 5.61, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: KQHPFSNRGOGJKI-FYJGNVAPSA-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 396.47, ALogP 3.31, HBA 7, HBD 1, PSA 79.96, QED 0.53
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)cc1
InChIKey: YIMZYVCRCWJFJD-CXUHLZMHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9260 nM (pChEMBL 5.0329999923706055)
Descriptors: MW 315.29, ALogP 1.83, HBA 6, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)nnc2C)cc1[N+](=O)[O-]
InChIKey: GKQIVQUXCKZPCI-AWNIVKPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.27, ALogP 1.25, HBA 9, HBD 2, PSA 135.66, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: ITEMLMXMYOMKQF-HAVVHWLPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.48, ALogP 3.65, HBA 5, HBD 0, PSA 36.66, QED 0.67
Compound (SMILES): COc1ccc(/C=N/n2c(C)nnc2C)c(OC)c1
InChIKey: IDHKQGBROGTAMJ-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.3, ALogP 1.79, HBA 6, HBD 0, PSA 61.53, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=S)N/N=C/c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: OLICJMBCGOUBNZ-PCLIKHOPSA-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 499.66, ALogP 4.07, HBA 6, HBD 2, PSA 87.96, QED 0.29
Compound (SMILES): COCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1C(N)=O
InChIKey: FGZQCOFLVBDTBO-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.32, ALogP 0.25, HBA 5, HBD 3, PSA 122.88, QED 0.49
Compound (SMILES): CC(=O)c1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: UENNKHCDCZPRTN-YBFXNURJSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.35, ALogP 3.59, HBA 6, HBD 1, PSA 85.19, QED 0.52
Compound (SMILES): Oc1ccc(/C=N/c2cccc3ncccc23)c(O)c1
InChIKey: FUNZVMDJAHYSOY-VCHYOVAHSA-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 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: ZSAHPHIEDWUTDS-XDHOZWIPSA-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 418.43, ALogP 2.52, HBA 7, HBD 2, PSA 142.21, QED 0.4
Compound (SMILES): CCOC(=O)C(/C=N/c1ccc2c(c1)c1ccccc1n2CC)=C(/O)OCC
InChIKey: KTZQOYQJWTZMQJ-HETHVAPQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.44, ALogP 4.89, HBA 6, HBD 1, PSA 73.05, QED 0.27
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: XVNHNKLSZJISOP-YDZHTSKRSA-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 387.4, ALogP 3.27, HBA 7, HBD 2, PSA 96.94, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: RCDICQQSDPZLSM-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.42, ALogP 3.78, HBA 3, HBD 2, PSA 60.49, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: ZDXZWXVIUMWCGY-LPYMAVHISA-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 430.42, ALogP 2.51, HBA 8, HBD 2, PSA 141.39, QED 0.34
Compound (SMILES): C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccccn1
InChIKey: PPKSJUNYJCLLNS-ZLJPUFJESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.3, HBA 7, HBD 1, PSA 80.87, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2O/C1=N\O
InChIKey: ABHKTFNQAMUQMR-MNDPQUGUSA-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 361.2, ALogP 3.43, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): O=C(CCl)/N=c1\sccn1Cc1ccccc1Cl
InChIKey: PYEWRVJBQXWXNV-QINSGFPZSA-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 301.2, ALogP 2.92, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VLPICWHEPQLHMF-UFWORHAWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.27, ALogP 4.75, HBA 6, HBD 1, PSA 55.74, QED 0.51
Compound (SMILES): COc1cc(N/N=C(\C)c2ccc(N)cc2)nc(-c2ccccc2)n1
InChIKey: IJEGQNJDNKLMFC-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.4, ALogP 3.57, HBA 6, HBD 2, PSA 85.42, QED 0.42
Compound (SMILES): Cc1n[nH]c(=S)n(/N=C/c2ccccn2)c1=O
InChIKey: DZGPDZUPTNJICG-WUXMJOGZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.28, ALogP 0.89, HBA 6, HBD 1, PSA 75.93, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cnc2ccccc2n1)c1cccc(F)c1
InChIKey: PYZIVZBFPOHZMI-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.29, ALogP 2.53, HBA 4, HBD 1, PSA 67.24, QED 0.6
Compound (SMILES): CCC(/N=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O
InChIKey: MSOJOKQYWZTZTD-HAVVHWLPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.43, ALogP 4.19, HBA 5, HBD 1, PSA 81.26, QED 0.69
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2Cl)n1
InChIKey: NUTBLMJSWRYQRC-PGGKNCGUSA-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 463.78, ALogP 7.18, HBA 6, HBD 1, PSA 63.31, QED 0.25
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1
InChIKey: PGRGHDKSKHFSFM-SFQUDFHCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.32, ALogP 3.56, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): COc1cc(/C=N/c2cccc([N+](=O)[O-])c2C)ccc1OC(C)=O
InChIKey: XNGPSYWPKQVWHF-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.32, ALogP 3.59, HBA 6, HBD 0, PSA 91.03, QED 0.27
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1cnnc1
InChIKey: TUAGATMTKGEPHX-PDAQCIJPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 212.26, ALogP 2.22, HBA 4, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIKey: CYRFHNRSAQGCCE-WSVATBPTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.63, ALogP 2.72, HBA 8, HBD 1, PSA 124.54, QED 0.42
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)cc(OC)c1O
InChIKey: KUAFGQNJXHDLQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.29, ALogP 2.25, HBA 6, HBD 2, PSA 75.97, QED 0.65
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1cccnc1
InChIKey: GKSFVISZNHECKQ-LICLKQGHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.37, ALogP 2.42, HBA 7, HBD 1, PSA 65.19, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(/N=c2/c(-c3ccc(C)cc3)c(O)c2=O)CC1
InChIKey: PXLFMPBJYQYCIZ-SILNSSARSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67513 nM (pChEMBL 4.171000003814697)
Descriptors: MW 342.4, ALogP 2.13, HBA 5, HBD 1, PSA 79.2, QED 0.93
Compound (SMILES): O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)c1cccnc1
InChIKey: OTJKISFLGCHUEH-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.53, ALogP 4.02, HBA 7, HBD 1, PSA 70.48, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\c2ccccc2)c2cccnc2)cc1
InChIKey: YIEOLLUIDBCEAZ-ZBJSNUHESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(C(F)(F)F)c2)n1N
InChIKey: VPVQCVOEHICAKE-OMCISZLKSA-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 284.25, ALogP 1.77, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): CC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1
InChIKey: WOZBNOZJIKZKLX-CAPFRKAQSA-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 315.49, ALogP 3.82, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: PWIXYBHTQMQRBX-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.47, ALogP 3.3, HBA 5, HBD 2, PSA 92.02, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/C=C/c1ccco1
InChIKey: TZIKPOKMALALDY-PVZXKMMOSA-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 296.36, ALogP 3.37, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): Cc1cc(N/N=C/c2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: DMGILJRCIFDWJJ-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccco1
InChIKey: NKMKAANOLLHWLB-MDWZMJQESA-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 215.21, ALogP 1.44, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O
InChIKey: CJYCDMVJYJXMEA-RGVLZGJSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.35, ALogP 2.94, HBA 7, HBD 3, PSA 99.74, QED 0.3
Compound (SMILES): C=CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21
InChIKey: VNDYWOISNOYNQV-VZCXRCSSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.48, ALogP 3.85, HBA 4, HBD 1, PSA 63.46, QED 0.84
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccc(Cl)cc1O
InChIKey: STJNTZYDXZZCOO-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.74, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/NC(N)=S)C(=O)O1
InChIKey: HVHCLEAMPDBTLN-MHWRWJLKSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 315.44, ALogP 1.72, HBA 5, HBD 2, PSA 85.94, QED 0.22
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)OCCO1
InChIKey: FVMCLJBYWBRUSJ-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.35, ALogP 2.25, HBA 6, HBD 2, PSA 110.36, QED 0.61
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: PPEALPPPINMQNJ-RPPGKUMJSA-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 389.43, ALogP 4.29, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccco1
InChIKey: ITMSRIKUJCXGHX-RIYZIHGNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.32, ALogP 1.67, HBA 7, HBD 2, PSA 140.83, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: REQKGKIXYHKQCJ-JCMHNJIXSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.44, ALogP 1.75, HBA 9, HBD 2, PSA 146.43, QED 0.4
Compound (SMILES): CCC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UVATVGGEYYZENQ-CXUHLZMHSA-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 276.72, ALogP 3.46, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-]
InChIKey: OGVMMZDWWDAHQV-MKMNVTDBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1
InChIKey: SEYAPTRPGUOMQI-FYJGNVAPSA-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 362.39, ALogP 3.77, HBA 5, HBD 1, PSA 89.53, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)N/N=C/C=C/c1ccccc1
InChIKey: YCXQVATTXNQJHQ-XZHCKZKCSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 341.8, ALogP 2.89, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1c(/N=C/c2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C
InChIKey: XXRGTECJVWBBBM-FYJGNVAPSA-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 345.41, ALogP 3.12, HBA 6, HBD 0, PSA 57.11, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)N/N=C\c1ccco1
InChIKey: ZTKPZDYWHAMVJO-OCKHKDLRSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.37, ALogP 1.91, HBA 6, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1c[nH]c2ccccc12
InChIKey: LWIGRCMNENVWAL-ODLFYWEKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C/C(=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: MDGYIECRBVAODT-KQWNVCNZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.48, ALogP 4.59, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: IUBMFEIWTINICY-CIAFOILYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.41, ALogP 3.59, HBA 3, HBD 3, PSA 86.35, QED 0.49
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(N(C)C)cc1
InChIKey: ZEBMTXIQUQOFLU-FYJGNVAPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 0, PSA 67.93, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1
InChIKey: LBZHKJRGPRPERL-KGENOOAVSA-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 308.43, ALogP 2.85, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccs1)c1n[nH]cc1Br
InChIKey: QGGJWEXGIFBBQR-NYYWCZLTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.15, ALogP 2, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CCc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: ILWLJZXXVLKWIL-CIAFOILYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.4, ALogP 2.66, HBA 5, HBD 1, PSA 104.91, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: XUTSBRXEULOVTP-BUVRLJJBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.59, ALogP 4.12, HBA 7, HBD 2, PSA 105.45, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccoc2C)o1
InChIKey: JXBRZSRQCRXUML-NTUHNPAUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.24, ALogP 2.25, HBA 4, HBD 1, PSA 67.74, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: MHLHHYIWGIRNJJ-HZHRSRAPSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 3.44, HBA 5, HBD 1, PSA 72.17, QED 0.57
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccnc1)c1cccs1
InChIKey: IXGFPEYCZSFIDJ-DHRITJCHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.49, ALogP 3.12, HBA 5, HBD 3, PSA 99.24, QED 0.32
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: PRUFBIPFJKVQSK-XAYXJRQQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.4, ALogP 6.35, HBA 7, HBD 1, PSA 72.17, QED 0.15
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: PZQXQAZDYXIOEM-KGENOOAVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.44, ALogP 1.47, HBA 7, HBD 4, PSA 108.63, QED 0.34
Compound (SMILES): C(=N/N=C/c1cccs1)\c1cccs1
InChIKey: XVTPWYOBMHEEBR-MKICQXMISA-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 220.32, ALogP 3.26, HBA 4, HBD 0, PSA 24.72, QED 0.56
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: APNMOOQPFHLKOS-KYEGVASXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): C=CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cccc(OC)c21
InChIKey: PCHUXFVHFOCGPU-MRCUWXFGSA-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 382.44, ALogP 3.16, HBA 6, HBD 0, PSA 62.05, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KILWMCDGYWJBGS-JOEZZVDMSA-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 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIKey: LIFRIUDSHDPETL-DNTJNYDQSA-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 387.42, ALogP 2.54, HBA 9, HBD 1, PSA 103.01, QED 0.53
Compound (SMILES): COc1ccc(C2CC2/C(=N/O)c2ccccn2)cc1
InChIKey: OJGRNFVPEVPBEU-VLGSPTGOSA-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 268.32, ALogP 3.07, HBA 4, HBD 1, PSA 54.71, QED 0.53
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C
InChIKey: HBCOFKCWJCOHJQ-XDHOZWIPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.44, ALogP 3.87, HBA 6, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)Cc2c(C)n[nH]c2O)ccc1O
InChIKey: POXJATRQGWSYJM-LZYBPNLTSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13010 nM (pChEMBL 4.886000156402588)
Descriptors: MW 318.33, ALogP 1.22, HBA 6, HBD 4, PSA 119.83, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c(OC)c1
InChIKey: HKQLHEJAAVCINK-BRJLIKDPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.89, ALogP 3.13, HBA 6, HBD 3, PSA 118.12, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: NAEHZEKETLQJLO-ODMBJOGHSA-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 298.39, ALogP 3.31, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: VWJXCHFLNCRZML-ZMOGYAJESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccccc2OC(F)F)cc1
InChIKey: HCCVSDKBRBAPHI-LPYMAVHISA-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 362.38, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIKey: CJKIIIOAEXAXSJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.43, ALogP 3.18, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): CC/N=c1\sc(C(=O)NCCc2ccccc2)cc(=O)n1CC
InChIKey: FMOZCPFOZJAANZ-ZCXUNETKSA-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 331.44, ALogP 1.82, HBA 5, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): Nc1ccc(C(=O)N/N=C2\CCCc3c2[nH]c2ccccc32)cc1
InChIKey: OKBXIZYDVWJWGW-OQKWZONESA-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 318.38, ALogP 3.22, HBA 3, HBD 3, PSA 83.27, QED 0.5
Compound (SMILES): CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccco3)CC2=O)CC1
InChIKey: VVOTVWPQPKEHNV-JJIBRWJFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.53, ALogP 3.33, HBA 6, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)C(C)C)c1
InChIKey: OMLZJFRDGCERFL-LPYMAVHISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.84, ALogP 4.09, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)c([N+](=O)[O-])c1
InChIKey: OQQJZGLUIDSANQ-FOKLQQMPSA-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 405.41, ALogP 3.69, HBA 6, HBD 0, PSA 106.02, QED 0.25