lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(S)=NC(C)(C)CC3C)CC2)c1
InChIKey: MKJCSPFRARCDKR-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71478 nM (pChEMBL 4.145999908447266)
Descriptors: MW 388.58, ALogP 3.11, HBA 4, HBD 1, PSA 39.15, QED 0.81
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(S)=NC(C)(C)CC3C)CC2)c1
InChIKey: MKJCSPFRARCDKR-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71478 nM (pChEMBL 4.145999908447266)
Descriptors: MW 388.58, ALogP 3.11, HBA 4, HBD 1, PSA 39.15, QED 0.81
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MTOYXQGOAQKRAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.24, ALogP 2.98, HBA 5, HBD 0, PSA 77.76, QED 0.42
Compound (SMILES): Cc1nn(CCCC(=O)Nc2cccc(F)c2)c(=O)c2c1sc1ccccc12
InChIKey: GKRNFYCIAIYZHI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.46, ALogP 4.48, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: VGXKZZJKZUGZQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: PUSGFHQEHMFJQT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 582.52, ALogP 5.63, HBA 6, HBD 2, PSA 104.29, QED 0.24
Compound (SMILES): Cc1cc(Nc2ccccc2)nc2cc(O)ccc12
InChIKey: MJAXUBRFSKOVQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4438 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.3, ALogP 3.99, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1
InChIKey: DYJOGMNJJBXKCS-FNORWQNLSA-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 260.36, ALogP 3.25, HBA 4, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: ZTVXIWWMBDHWSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.43, ALogP 2.28, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1
InChIKey: HSCMNNOGPNMPCD-DHZHZOJOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.38, ALogP 4.31, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccc(C(=O)Nc2ccc(F)cc2F)n1
InChIKey: ZYHUYYWEHLYCTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.31, ALogP 4.14, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): CC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1
InChIKey: WZMPHVIEYVVAIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.44, ALogP 4.93, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccc(Cl)cc1
InChIKey: BEDOCBXEFIJATK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.26, ALogP 4.13, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: JKBHHWAAGHEZBH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.33, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2nc(-c3cccs3)no2)C[C@H](C)O1
InChIKey: VCXCWCOMUDMZIA-AOOOYVTPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.37, ALogP 2.41, HBA 6, HBD 0, PSA 51.39, QED 0.86
Compound (SMILES): CCCCCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: YLFUOZYQFQOTQU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.28, ALogP 4.14, HBA 3, HBD 2, PSA 59.1, QED 0.45
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4nc(C)c(C)nc4c3)C2)n1
InChIKey: QZWYSLSRYCGNFM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.49, ALogP 3.51, HBA 6, HBD 1, PSA 83.9, QED 0.74
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5CC4(C)[C@H]3CCC21C
InChIKey: POZRVZJJTULAOH-XVOGMACCSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: BNUDLNJGHPVWMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.36, ALogP 2.85, HBA 6, HBD 4, PSA 122.49, QED 0.28
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: MVIZQXDQGRBUOO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.34, ALogP 2.89, HBA 5, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)no1
InChIKey: SITPXZOHIYAQNL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.22, ALogP 3.72, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: ZSAUSAGZRFOSFL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.51, ALogP 3.2, HBA 5, HBD 0, PSA 87.23, QED 0.61
Compound (SMILES): Nc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1
InChIKey: DUTRQVGJYKEYQS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.45, ALogP 3.27, HBA 8, HBD 3, PSA 118.29, QED 0.44
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: WEBZBTROZLJPQN-XYOKQWHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 1.82, HBA 3, HBD 2, PSA 82.27, QED 0.51
Compound (SMILES): CCCCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21
InChIKey: ADEADMAFGPSFNM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.5, ALogP 4.27, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc(N/C=C3\CCCC3=O)cc2)cc1
InChIKey: FDEKAHRUVFUIMH-BUHFOSPRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 4.54, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCc4ccco4)c(C)c3c2=O)cc1Cl
InChIKey: GZUGCGSNNTUSTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.94, ALogP 3.89, HBA 7, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3=NCCS3)c2c1
InChIKey: ZBTJZTJIHSKETF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.34, ALogP 4.81, HBA 4, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1
InChIKey: PZYZNVLXKYMURF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.33, ALogP 3.21, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIKey: PQTZOZLPXPWAAL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 3.28, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1cccs1
InChIKey: KTZLMMCIMKRYOJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.35, ALogP 2.27, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)N3CCOCC3)cc12
InChIKey: WDTDYVYQOVKYJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.24, ALogP 3.51, HBA 6, HBD 0, PSA 78.21, QED 0.72
Compound (SMILES): CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: KAAWEKKBDDDBBS-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.01, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=c1ccc2c(o1)/C(=C/C=C(Cl)Cl)CCC2
InChIKey: TXIZUPRKXYUHNR-XBXARRHUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.12, ALogP 3.68, HBA 2, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: NFGSWUOZIJAFOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.44, ALogP 2.19, HBA 7, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): CCOC(=O)CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccccc1F
InChIKey: HRIFOWFYQVXRCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.46, ALogP 2.43, HBA 6, HBD 1, PSA 94.17, QED 0.66
Compound (SMILES): COc1ccc(O)c(-c2c(C)n[nH]c2-c2ccc(Cl)cc2)c1
InChIKey: JWUCGLNVBCCDOP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.77, ALogP 4.42, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)n1
InChIKey: SUGAQCQEHDWPMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.46, ALogP 3.34, HBA 6, HBD 0, PSA 83.29, QED 0.71
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LSQRYZDRBPWXTJ-UHFFFAOYSA-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  49596 nM (pChEMBL 4.304999828338623)
Descriptors: MW 401.55, ALogP 5.02, HBA 4, HBD 1, PSA 27.74, QED 0.57
Compound (SMILES): Cc1cccc(N(C)c2nc3ccc(C)cc3n3nnnc23)c1
InChIKey: DJKRNCPNHWWLAW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.36, ALogP 3.06, HBA 6, HBD 0, PSA 59.21, QED 0.57
Compound (SMILES): CCCCNC(=O)N1CCN(c2ccccc2OCC)CC1
InChIKey: XSNPOFISMBWHLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.42, ALogP 2.72, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl
InChIKey: VOTNDVPENZDXTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.76, ALogP 3.27, HBA 4, HBD 2, PSA 74.15, QED 0.89
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: VGYIGRFYAPUFMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)NC2CCCCC2)c1
InChIKey: STXMSUGVXDMHKL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.35, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
InChIKey: YXNCCBARFBXSBO-DXQMBWDBSA-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 422.58, ALogP 5.17, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(c2[nH]cnc3c4c(OC)cccc4nc2-3)C1
InChIKey: VCVBLHRPOREOMP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): Cn1cc(CN2CCc3ccccc3C2)c2ccccc21
InChIKey: NUYMLBCETWIHJM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.38, ALogP 3.74, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)[C@@H]3CC[C@@H]2C1=O
InChIKey: WPTFVNOXPAVWDG-JASAFELNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.64, ALogP 3.01, HBA 7, HBD 2, PSA 108.66, QED 0.4
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: OXCBQOPFOZXGFU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.64, ALogP 4.67, HBA 8, HBD 1, PSA 135.92, QED 0.31
Compound (SMILES): O=C(Cc1cccs1)Nc1ccon1
InChIKey: YNDSYYONYZAFMS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.24, ALogP 1.92, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)c(Cl)c1N1CCCCC1
InChIKey: OZGSOKDOBADRDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.82, ALogP 4.23, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1
InChIKey: RENFDUMNIKCHGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 1.79, HBA 5, HBD 2, PSA 93.19, QED 0.74
Compound (SMILES): CCCOC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O
InChIKey: JTQSEZVERMWLDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.38, ALogP 2.59, HBA 6, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): Cc1ccc(CNc2ncnc3cc(Cl)ccc23)o1
InChIKey: RJNJMWOBJUFYHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.72, ALogP 3.8, HBA 4, HBD 1, PSA 50.95, QED 0.79
Compound (SMILES): Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1
InChIKey: SRYGSUNSRPMAMF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.5, ALogP 5.06, HBA 6, HBD 1, PSA 72.53, QED 0.4
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: QQMRWTWDJUXSCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495, ALogP 5.02, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3F)s2)cc1
InChIKey: UGXLDQJBPRCKEA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.47, ALogP 3.56, HBA 5, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: GHVKGIMUPQSPQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.33, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: CVKWNJFUPVHKFY-MDZDMXLPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.75, ALogP 4.46, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: SGSBRZJBEYGUSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.76, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc2c(O)nc(Nc3nc(C)cc(-c4ccccc4)n3)nc2c1
InChIKey: WCARDDDMQORATQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 343.39, ALogP 4.15, HBA 6, HBD 2, PSA 83.82, QED 0.58
Compound (SMILES): Cc1occc1C(=O)O/N=C(\N)c1ccccc1
InChIKey: WUEXOQYPVVZRRG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 10311.9 nM (pChEMBL 4.989999771118164)
Descriptors: MW 244.25, ALogP 2.07, HBA 4, HBD 1, PSA 77.82, QED 0.39
Compound (SMILES): CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: VWULSJKSBGYGQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.42, ALogP 3.06, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): O=C1Nc2ccc(NS(=O)(=O)c3cccs3)c3cccc1c23
InChIKey: HJQOFEUTEQOYOK-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 3.27, HBA 4, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)n2ncc3c(C)cccc32)c(C)c1
InChIKey: JGINUTDPJLFOIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.34, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(F)cc1
InChIKey: RZKYUVJGAUFHJN-PKNBQFBNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.31, ALogP 4.89, HBA 4, HBD 0, PSA 73.35, QED 0.29
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)NO
InChIKey: JHSXDAWGLCZYSM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.69, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1)c1ccco1
InChIKey: VPRQNJYOYHAIJU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.45, ALogP 2.74, HBA 7, HBD 1, PSA 110.97, QED 0.64
Compound (SMILES): Cc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C
InChIKey: BZZMDFGKDWTUJH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.39, ALogP 4.59, HBA 6, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): c1ccc2oc(-c3csc(N4CCOCC4)n3)cc2c1
InChIKey: WWQAAZCCXXBDEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.36, ALogP 3.39, HBA 5, HBD 0, PSA 38.5, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)c1)c1ccco1
InChIKey: GGCMZLAYLRWTEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.45, ALogP 4.21, HBA 6, HBD 2, PSA 118.62, QED 0.47
Compound (SMILES): Cc1cccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1
InChIKey: KYPOBPIJDVUUPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.72, ALogP 4.41, HBA 3, HBD 3, PSA 66.63, QED 0.3
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: CHZNMGRGZXHCHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.44, ALogP 3.99, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1ccc2ccccc2c1O
InChIKey: WTXWEZCDRDKRNU-UDWIEESQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.34, ALogP 3.09, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1-c1ccccc1)NCc1ccco1
InChIKey: WQGKUNHYUDPQFM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.54, ALogP 4.6, HBA 7, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C
InChIKey: ZZKZZFNIAUEXJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67538 nM (pChEMBL 4.170000076293945)
Descriptors: MW 428.89, ALogP 2.09, HBA 7, HBD 1, PSA 117.69, QED 0.51
Compound (SMILES): COCCCNCCCOc1ccc(Cl)cc1C(C)(C)C
InChIKey: HPECOWXNRPSDOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.87, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: TXIVFPUFTJQESD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 478.51, ALogP 3.34, HBA 7, HBD 2, PSA 106.22, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccncc2)cc1OCC
InChIKey: PXGPUONLSIWXFO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.41, ALogP 2.59, HBA 5, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc3cc(Br)cnc3n12
InChIKey: DQOOAEOXHMQCIQ-PXNMLYILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 469.28, ALogP 3.78, HBA 8, HBD 0, PSA 103.54, QED 0.29
Compound (SMILES): CCCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIKey: MGUKABDBPIJLFU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.33, ALogP 2.99, HBA 3, HBD 1, PSA 63.24, QED 0.49
Compound (SMILES): CCOC(=O)COc1c(C=O)cc(Br)cc1OC
InChIKey: CDFJGOAIKJRSEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.14, ALogP 2.21, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIKey: XPEWVPNXBAFQQF-QPJJXVBHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.28, ALogP 2.49, HBA 5, HBD 0, PSA 65.49, QED 0.49
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1
InChIKey: CMZACEALZURUGE-QXMHVHEDSA-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 370.2, ALogP 3.43, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2C)oc1C
InChIKey: BNYSXYMDMLHBLL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.34, HBA 6, HBD 0, PSA 70.4, QED 0.51
Compound (SMILES): CCCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: HILLWIYWTLOSRJ-UVTDQMKNSA-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 343.48, ALogP 4.08, HBA 4, HBD 1, PSA 48.99, QED 0.66
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)cc1C
InChIKey: LENXBGOLHLBIFI-UDWIEESQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.5, ALogP 2.61, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1
InChIKey: OAEVVXAORQYRBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.35, ALogP 2.01, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(Nc1ccc2nccnc2c1)c1cnccn1
InChIKey: WAKQPEMLGVEZGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.25, ALogP 1.67, HBA 5, HBD 1, PSA 80.66, QED 0.75