lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: WSJSSLTVWWBHBO-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.57, ALogP -0.58, HBA 6, HBD 7, PSA 175.76, QED 0.09
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1
InChIKey: SCRKKJBFXCYGIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): Cc1nc(CC(=O)Nc2nc(-c3ccccc3)cs2)cs1
InChIKey: DHDLVPZVBPEIRZ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.42, ALogP 3.76, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)cc1
InChIKey: QFEHYTVKEKLZAN-DSIZIARHSA-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 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)n3)cc2)cc1
InChIKey: RWXMNAXRYXFAAX-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 29950 nM (pChEMBL 4.519999980926514)
Descriptors: MW 515.53, ALogP 2.18, HBA 9, HBD 1, PSA 135.69, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)cc1
InChIKey: QFEHYTVKEKLZAN-DSIZIARHSA-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 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1
InChIKey: MARFBEVUSVHEKU-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 396.47, ALogP 2.96, HBA 5, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1
InChIKey: NAJFYFHOMLXQOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.79, ALogP 2.76, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccccc2C)cc1OC
InChIKey: BQBUAAZDVWTFRS-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.51, ALogP 4.48, HBA 5, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccc(O)cc2)n2ncc(-c3ccccc3)c2n1
InChIKey: HJHOVJFBKGDGPM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.47, ALogP 4.14, HBA 6, HBD 2, PSA 79.52, QED 0.3
Compound (SMILES): CC1CCN(C2=NC(=O)/C(=C/c3c[nH]nc3-c3ccccc3)S2)CC1
InChIKey: QSCNMGHRKNZEBR-WJDWOHSUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.46, ALogP 3.78, HBA 4, HBD 1, PSA 61.35, QED 0.84
Compound (SMILES): COCCNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIKey: PCTFQAFWZPULIH-AATRIKPKSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.15, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cc1ccccc1NC1=NC(=O)/C(=C/c2cccn2C)S1
InChIKey: MXOCRJFHQPCTNY-UVTDQMKNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 3.42, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): N#Cc1cc2c(nc1SCC1COc3ccccc3O1)CCC2
InChIKey: PALUSSZHUFEEMV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.41, ALogP 3.37, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): CCP(=S)(CC)c1ccc(N(C)C)cc1
InChIKey: CCOCGXZJGFQDQH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.34, ALogP 2.9, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N
InChIKey: DRUBTMBQERPLIW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.32, ALogP 1.52, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)NC1CCCCC1
InChIKey: CPGOYJDREASSEO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 13645 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.38, ALogP 2.82, HBA 3, HBD 4, PSA 90.46, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)cc1
InChIKey: JCUITXLTYOKUTC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.41, ALogP 3.92, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CN(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIKey: BJEVIAXUQQSMMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.51, ALogP 2.79, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CC(=O)Oc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: SKCXBEBNJYIATC-SQFISAMPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.48, ALogP 3.01, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CNC(C)c1ccc(S(N)(=O)=O)cc1
InChIKey: DYXBDKAGCQTXGF-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 214.29, ALogP 0.61, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC(C)CN(C(=O)CN1CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: UGRNOHHDEWGCHC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 1.64, HBA 6, HBD 2, PSA 104.43, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1OC
InChIKey: IKLCNERZZXAZPN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.46, ALogP 3.34, HBA 7, HBD 1, PSA 86.48, QED 0.53
Compound (SMILES): O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Br
InChIKey: DTSDGDODMBNKDW-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.25, ALogP 4.51, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIKey: HHKQXTFLOLZVEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.26, ALogP 2.29, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIKey: LEYWJKCOXSJRGC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 2.33, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): CCCCC(Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(O)n1)C(=O)O
InChIKey: YRJTYCMRGVUIKP-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 420.49, ALogP 3.15, HBA 8, HBD 4, PSA 147.66, QED 0.34
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccc(Cl)c(Cl)c2)n1O
InChIKey: RVHODPVNGCJBGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.58, ALogP 4.26, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cc1c(CCN)ccc2c1[nH]c1ccccc12
InChIKey: KWWNXSRNIRBVLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.31, ALogP 3.13, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)C(CC(C)C)NC(=O)c2ccccc2C)c1
InChIKey: SDLDMDRDTHJPNP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.48, ALogP 3.46, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: CJSCTDJKROKTKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.4, ALogP 2.61, HBA 5, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1
InChIKey: YMQFPOICRLHPSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.51, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: BJRYZTDRHVYPTC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.43, ALogP 3.41, HBA 6, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): Cc1cc(N2CC(C)OC(C)C2)nc2ccccc12
InChIKey: QEBPWCVIAFPKFI-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 256.35, ALogP 3.16, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)cc1
InChIKey: JCZDZXYDINPRDU-RCCKNPSSSA-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 501.54, ALogP 4.39, HBA 8, HBD 1, PSA 122.66, QED 0.22
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2nnc(O)c3ccccc23)C1
InChIKey: OMYRUYFLQDCXGE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 2.92, HBA 6, HBD 1, PSA 92.62, QED 0.82
Compound (SMILES): Oc1ccccc1C1CC(c2cccs2)=NC(c2cccc(Br)c2)N1
InChIKey: KRHHVDRHIPGCBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.34, ALogP 5.44, HBA 4, HBD 2, PSA 44.62, QED 0.6
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)N=C2S1
InChIKey: AQOUQYDJNYCSGM-CLFJUMGRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.9, ALogP 5.25, HBA 5, HBD 1, PSA 69.66, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1
InChIKey: GMYRRQBQVOVUBG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.51, ALogP 5.18, HBA 4, HBD 1, PSA 37.79, QED 0.46
Compound (SMILES): N#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1
InChIKey: BFEWIHPZRPKPDL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 4.45, HBA 6, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1
InChIKey: CSELJHAYWAHAPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.4, ALogP 4.57, HBA 6, HBD 0, PSA 73.93, QED 0.52
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2OC)cc1OC
InChIKey: XNAKUPIIPMZCRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.4, ALogP 2.42, HBA 6, HBD 2, PSA 103.32, QED 0.64
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn2ccccc12
InChIKey: JYCIIVZLMMQNOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.73, ALogP 2.92, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: RZODWLFHOZGYSH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.61, ALogP 5.5, HBA 6, HBD 1, PSA 76.04, QED 0.3
Compound (SMILES): CC/C(Nc1ccc(OC)cc1OC)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: JURSWXLAPRCPEO-OBGWFSINSA-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 401.46, ALogP 3.19, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CC(C)NCCOCCOc1ccccc1F.O=C(O)C(=O)O
InChIKey: ALNFUJNAARAIOQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.31, ALogP 2.22, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)s1
InChIKey: MPANIRVTAUXCNI-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 448.56, ALogP 2.42, HBA 8, HBD 3, PSA 125.97, QED 0.49
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WZNKOZJKEWWTHY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.48, ALogP 3.87, HBA 9, HBD 4, PSA 176.49, QED 0.12
Compound (SMILES): CCN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1.Cl
InChIKey: SMMCCFKWUMNCDK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.27, ALogP 2.42, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: SFUURVPDTSZPPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.45, ALogP 2.64, HBA 5, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): O/C(=C(\C([S-])=NCc1ccco1)[n+]1ccccc1)c1ccccc1Br
InChIKey: XCGBNMSWQFVELA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.31, ALogP 4.36, HBA 4, HBD 1, PSA 49.61, QED 0.22
Compound (SMILES): CSc1ccc(CN(C)CC(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: XYLICQILPYWJRC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.46, ALogP 2.46, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3cccnc3)c3ccc(C)cc3)cc2c1
InChIKey: JOGZRUOPAFVZSH-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 399.45, ALogP 4.5, HBA 5, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): CCc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1
InChIKey: LOCZWXNTKNMSTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.35, ALogP 2.92, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YRDXSRSYVJPEMF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.53, ALogP 2.49, HBA 7, HBD 2, PSA 120.22, QED 0.51
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: SXLCRXONHXFNBM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: VUICCJGSADOGDO-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 433.51, ALogP 1.97, HBA 6, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): Clc1ccc(-c2ccnc(Oc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: QUUNKZUAIBTVDD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.62, ALogP 5.9, HBA 3, HBD 0, PSA 35.01, QED 0.59
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1)oc1ccccc12
InChIKey: OMMSTSOZGIYTSL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.51, ALogP 3.36, HBA 7, HBD 2, PSA 123.94, QED 0.37
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: PYEQFEZBLMDCRE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.37, ALogP 2.15, HBA 5, HBD 2, PSA 110.57, QED 0.43
Compound (SMILES): Cn1nc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIKey: QGTYLAIGJIAWAP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.38, ALogP 0.83, HBA 6, HBD 2, PSA 124.15, QED 0.72
Compound (SMILES): c1ccc(CSCc2nc3ccccc3[nH]2)cc1
InChIKey: BQVKMWLNEKKQRL-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 254.36, ALogP 4, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIKey: RJVJSJXWTSRESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.42, ALogP 1.3, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O=C1C=C(c2cccs2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1
InChIKey: VFZRDMUFNQTSBQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.44, ALogP 4.3, HBA 7, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): Cn1nccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AEYHODPQCVJHNO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 300.24, ALogP 2.96, HBA 4, HBD 2, PSA 68.18, QED 0.92
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCC1
InChIKey: SAYJWLXNNPGNJZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.35, ALogP 0.4, HBA 6, HBD 2, PSA 106.14, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC(C(F)(F)F)C2)c2ccncc12
InChIKey: JZMDEWVSFFPXGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.29, ALogP 3.92, HBA 4, HBD 0, PSA 59.27, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Br)ccc(=O)c1O
InChIKey: XKZOSKRQFRGZQG-SOFGYWHQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein 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))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.17, ALogP 3.41, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccco1
InChIKey: GPFZOMVYKMTSDL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.29, ALogP 2.31, HBA 5, HBD 2, PSA 97.41, QED 0.51
Compound (SMILES): COCCN1C(=O)CC(NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIKey: QTAZFVIRAPEOKE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP -0.52, HBA 7, HBD 2, PSA 125.12, QED 0.42
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIKey: GRNSHMOFCPIMTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.69, ALogP 4.05, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): C=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NDNJDMQEWIYQID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.59, ALogP 4.71, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1
InChIKey: TYTPLVSEPJBTMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.61, ALogP 5.84, HBA 6, HBD 1, PSA 87.79, QED 0.33
Compound (SMILES): O=C(O)C1CSC(c2coc3ccccc3c2=O)N1
InChIKey: TXSYNBKANDRRRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.3, ALogP 1.58, HBA 5, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): CCN1CCN(c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)CC1.Cl
InChIKey: SUWGQJFGRYWMBA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.08, HBA 6, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): CCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OCC)cc3)CC2)cc1
InChIKey: LBEADUIZJVSPSH-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 396.49, ALogP 3.47, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCC[S+](C)[O-])c1
InChIKey: JFZINLZEEHDSOR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.34, ALogP 1.39, HBA 3, HBD 2, PSA 81.26, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Cl)s1
InChIKey: JJQOXEQWPUFODZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.77, ALogP 2.54, HBA 6, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCC2
InChIKey: FASDUZIORUDZMP-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 539.68, ALogP 4.92, HBA 9, HBD 2, PSA 111.13, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(CCN3CCOCC3)nc3ccccc32)cc1
InChIKey: NIQAWBHCACMOSZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.49, ALogP 2.16, HBA 7, HBD 0, PSA 73.66, QED 0.63
Compound (SMILES): CC(C)OCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: ACKOTGGPAQFTCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.96, ALogP 4.07, HBA 6, HBD 0, PSA 75.63, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCCO)c3nc4ccccc4nc23)cc1
InChIKey: LJNWLZKRCZPMSL-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 396.47, ALogP 2.69, HBA 7, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F
InChIKey: HRNLTVOORNXIKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.34, ALogP 3.08, HBA 5, HBD 2, PSA 88.91, QED 0.7
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1
InChIKey: IBGIFUBQMXBEEL-AATRIKPKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.69, ALogP 2.92, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1F
InChIKey: NIEKNKQCMWGFLA-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 316.27, ALogP 3.66, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccs3)ccc2[nH]1
InChIKey: MPKLLIDSJNUSJA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.36, ALogP 3.47, HBA 2, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C
InChIKey: XQGRXDCOLAMDRJ-JMIUGGIZSA-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 449.49, ALogP 3.89, HBA 7, HBD 1, PSA 89.87, QED 0.61
Compound (SMILES): O=c1[nH]n(-c2cccc3cccnc23)c(=O)c2ccccc12
InChIKey: MYXBMYBGVJKMLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.29, ALogP 2.23, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): Cc1cccc(CSc2nnnn2-c2ccccc2)c1
InChIKey: QVTJNJAFYJBJLM-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 282.37, ALogP 3.26, HBA 5, HBD 0, PSA 43.6, QED 0.69