lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CCN1CCCCC1
InChIKey: ZMDWVDOBEGZQJC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 156.23, ALogP 0.35, HBA 2, HBD 1, PSA 46.33, QED 0.64
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: IHRXQJHMTXGGII-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.61, ALogP 3.55, HBA 7, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): CC(=O)/C(C#N)=C1\NC(=O)C(Cc2cc(Cl)ccc2Cl)S1
InChIKey: PPMIGUPFYAKEII-GXDHUFHOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.22, ALogP 3.09, HBA 4, HBD 1, PSA 69.96, QED 0.68
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)s1
InChIKey: FDQBEVRMWJRWQV-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 419.53, ALogP 2.58, HBA 9, HBD 1, PSA 99, QED 0.32
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C(C)=O)c1C
InChIKey: JOOHKPBHRNLVRR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.43, ALogP 3.21, HBA 7, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): CC(C)c1ccccc1N=C(S)NCc1ccccc1F
InChIKey: LLQHICTXWWZCJV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.42, ALogP 4.66, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccs2)N2C(=O)C(C)SC2=N1
InChIKey: KISIHXIKDLGAMY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.47, ALogP 3.35, HBA 6, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): CCc1cc2c(Nc3ccc(O)cc3)nc(C)nc2s1.Cl
InChIKey: FSUHOONJKXONNW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.37, ALogP 4.01, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N1CCOCC1
InChIKey: HWWNQRKZVZGRQZ-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 267.38, ALogP 1.46, HBA 6, HBD 0, PSA 56.07, QED 0.83
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: VMKMIRAOVCYSEH-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 503.7, ALogP 3.8, HBA 9, HBD 2, PSA 114.69, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2cccnc2)cn1
InChIKey: NHAMHDYFYKAHFA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.32, ALogP 2.32, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccco1
InChIKey: FYKMUPYRJOUFBP-QBFSEMIESA-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 316.31, ALogP 1.5, HBA 5, HBD 1, PSA 84.92, QED 0.86
Compound (SMILES): CCC(CC)C(=O)Nc1ccc([N+](=O)[O-])cn1
InChIKey: GPDNDHDFFZPJGP-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29886 nM (pChEMBL 4.525000095367432)
Descriptors: MW 237.26, ALogP 2.36, HBA 4, HBD 1, PSA 85.13, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)nc1O
InChIKey: ZZHYHCREWYKNCG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 324.34, ALogP 0.64, HBA 8, HBD 1, PSA 105.09, QED 0.8
Compound (SMILES): NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DNROSWGRCHBPSE-HMMYKYKNSA-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 385.42, ALogP 3.2, HBA 3, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)CCCC(=O)c2ccc(OCC)cc2)cc1
InChIKey: NFWKCADYCQAXMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.42, ALogP 4.72, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCCn3cccn3)no2)cc1C
InChIKey: NLHLMQOGBDUORL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.38, ALogP 2.5, HBA 6, HBD 1, PSA 82.18, QED 0.71
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2ccco2)o1
InChIKey: OSZKFIRTGFJRSN-UHFFFAOYSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 327.32, ALogP 2.18, HBA 9, HBD 0, PSA 99.84, QED 0.53
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2cc3ccccc3o2)n1
InChIKey: BQYANXZVKOMQII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.31, ALogP 2.11, HBA 6, HBD 2, PSA 97.8, QED 0.56
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCNCC2)cc1
InChIKey: RANBEJKFNYZGNQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 2.33, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IGLNQABQZPWLGR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.48, ALogP 1.94, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: MTOMWYDDNCORIP-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94086 nM (pChEMBL 4.026000022888184)
Descriptors: MW 351.36, ALogP 3.02, HBA 4, HBD 4, PSA 99.69, QED 0.55
Compound (SMILES): Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIKey: SLDVUQSVONDILU-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 367.54, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)CC(O)COc1ccccc1.Cl
InChIKey: FYSSWQHOORIVJD-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 285.39, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cl.O=C(NCCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: WUAJKXABQXKCJY-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 444, ALogP 2.36, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N2CCCCC2)cc1
InChIKey: KFLVJPKNHSCIEK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.59, ALogP 2.9, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1
InChIKey: RRXDSPSCFVDCAC-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 417.09, ALogP 4.86, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCN(C3CSCCSC3)CC2CCO)cc1
InChIKey: DMRAQLJKUMQEOL-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 366.6, ALogP 2.71, HBA 5, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CCOCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1
InChIKey: BDLYHQOWTVYYEY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.38, ALogP 2.11, HBA 6, HBD 1, PSA 73.34, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: CPKSYNREEUJGSK-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 430.84, ALogP 2.91, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
InChIKey: NZSYHEPXSXAHFI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.37, ALogP 3.4, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): CCCCCNCc1cccc(Br)c1.Cl
InChIKey: OUDKZAAEGPCDOM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.19, ALogP 3.73, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN1C(=O)COc2ccc(C(=O)c3oc4ccccc4c3-c3cnc4c(c3)COc3ccccc3-4)cc21
InChIKey: VXRZBQITVVTSGH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.5, ALogP 5.64, HBA 6, HBD 0, PSA 81.87, QED 0.31
Compound (SMILES): Brc1nnc2n1-c1ccccc1Sc1ccccc1-2
InChIKey: LRODFXRSUIDRHW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.21, ALogP 4.16, HBA 4, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): Cn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIKey: ABPPDADGZJPTTR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.72, ALogP 1.6, HBA 7, HBD 1, PSA 92.71, QED 0.88
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: LYAFHAJHCRJKRJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.47, ALogP 2, HBA 5, HBD 2, PSA 112.65, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c1
InChIKey: PKLCDNRZSFEVJU-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 446.51, ALogP 2.81, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RFWDKHYWTWARBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.41, ALogP 4.08, HBA 6, HBD 1, PSA 113.64, QED 0.38
Compound (SMILES): CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)[O-])CC[C@@H]1C.[Na+]
InChIKey: CTADJXGYSIFIAD-AAHXXMDQSA-M
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 465.63, ALogP 6.21, HBA 3, HBD 2, PSA 79.39, QED 0.27
Compound (SMILES): CC1CCCCC1NC(=O)Cn1nnc2ccccc2c1=O
InChIKey: YVFFSHWRWYWRGN-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.36, ALogP 1.49, HBA 5, HBD 1, PSA 76.88, QED 0.93
Compound (SMILES): O=C1CCCN1CC(CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: VDUHPBPDDRUJRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 2.8, HBA 7, HBD 0, PSA 67.67, QED 0.4
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIKey: CYPCYTMMVVREHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.54, ALogP 2.37, HBA 9, HBD 1, PSA 116.07, QED 0.26
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1
InChIKey: BAXABKWRVVJNBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.59, ALogP 3.94, HBA 5, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): C[C@]12CC[C@H]3C(CCC4(O)CC(O)CC[C@]34C=O)C1=CC[C@H]2c1ccc(=O)oc1
InChIKey: GINUJYZEMXGGKW-ZIRAPXTMSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29908 nM (pChEMBL 4.52400016784668)
Descriptors: MW 398.5, ALogP 3.34, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C
InChIKey: YPKPXGWMVDNKMQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.36, ALogP 3.29, HBA 5, HBD 0, PSA 49.69, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: UCULZAJVEZGTGY-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  770.19 nM (pChEMBL 6.11299991607666)
Descriptors: MW 398.45, ALogP 2.2, HBA 8, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(C)=O)(C(F)(F)F)C(=O)N3)cc1
InChIKey: DYDXJUQPIFBRIG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 398.3, ALogP 0.38, HBA 6, HBD 3, PSA 122.29, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1C
InChIKey: OERGSYKBKPDPPB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.53, ALogP 2.8, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2cccnc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: MOXVKSQQUOKTPC-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 372.38, ALogP 4.12, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): COc1cccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3C)no2)c1
InChIKey: MFOBYFILMBKGMX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.41, ALogP 2.8, HBA 7, HBD 1, PSA 91.41, QED 0.69
Compound (SMILES): CC1(C(=O)O)C=CCN1C(=O)c1ccccc1
InChIKey: RPZRDLATEUHJMY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.54, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)ccc2OC)nc1N
InChIKey: ZEUJWJJJGQIZDZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.44, ALogP 1.98, HBA 9, HBD 2, PSA 125.66, QED 0.39
Compound (SMILES): CON(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: DYKMQEJMHDKNTR-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 311.36, ALogP 0.79, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): Cc1ccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: OPBGWPBOKJLEHV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.44, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: POLMOUAHIGTEEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: RIDVBMAODWNFQL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 2.74, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1ccc(-c2nccc(-c3ccc([N+](=O)[O-])c(CS(=O)(=O)c4ccc(Cl)cc4)c3)n2)cc1
InChIKey: CDVMNENTMXSFQQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.95, ALogP 5.65, HBA 6, HBD 0, PSA 103.06, QED 0.26
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)cc1
InChIKey: DXZQWXFTNZNMQC-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 383.47, ALogP 3.1, HBA 6, HBD 0, PSA 72.39, QED 0.6
Compound (SMILES): COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1
InChIKey: HVXTYKCJLGMSOL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.56, ALogP 3.34, HBA 7, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCC(N)=O
InChIKey: ILYAOAUUXVJZJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.51, ALogP 3.57, HBA 6, HBD 1, PSA 83.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCN(C)C
InChIKey: XXIDKWFVXLRFGX-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 45417 nM (pChEMBL 4.340000152587891)
Descriptors: MW 400.5, ALogP 1.75, HBA 6, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)N2CCCCC2)cc1
InChIKey: HSEBOEVHMWZIFI-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 494.64, ALogP 3.84, HBA 6, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1
InChIKey: KECUFURCSTZLKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.94, ALogP 5.19, HBA 6, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl
InChIKey: SANJLFRAEZHORU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.42, ALogP 5.17, HBA 5, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: UGTCRPVZMSLODY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.45, ALogP 3.37, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KTMOMJBQFPMXCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.39, ALogP 3.61, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(O)nc2cc1C
InChIKey: QRCPOOYWBJWKSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.53, ALogP 4.06, HBA 5, HBD 2, PSA 77.93, QED 0.59
Compound (SMILES): CCOc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1ccccn1
InChIKey: SSXUMSAZZRZIFH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 428.49, ALogP 1.99, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: FTZHMJZKHMDGMQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.47, ALogP 3.32, HBA 8, HBD 1, PSA 94.3, QED 0.47
Compound (SMILES): CN1COc2ccc3ccccc3c2C1
InChIKey: MYKQUUUIXIFUMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.25, ALogP 2.62, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): C#CC[N+](C)(C)CC#Cc1ccc(Cl)cc1.[Br-]
InChIKey: ZCKPOVZWUDEHKW-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.73, ALogP 2.4, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIKey: XFODOFXJYKIBKE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.31, ALogP 5.19, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccco4)CCCC3C2c2ccco2)C1=O
InChIKey: BDYMSNPNVWMMGB-JQIJEIRASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.51, ALogP 3.59, HBA 7, HBD 0, PSA 116.64, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(C)n3n2)c(OC)c1
InChIKey: IQFFUEJJCQCMRP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.33, ALogP 3.03, HBA 5, HBD 0, PSA 48.65, QED 0.74
Compound (SMILES): CCCCN1CC(COc2ccccc2)OC1=O
InChIKey: CUUAATUGSCNRFP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.31, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XUAFMVPGMGVKQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.24, ALogP 3.5, HBA 3, HBD 2, PSA 63.5, QED 0.91
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1C
InChIKey: PGJRNGMEFBLBJM-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 328.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C
InChIKey: PUVPZTZWVMCGQO-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC)cc1
InChIKey: AGKQLEKJQSEICK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 3.51, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): Cc1cc(Br)cnc1N=C(S)Nc1ccc(F)cc1F
InChIKey: IOFZOIJTWGFFDU-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 358.21, ALogP 4.46, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccccc3)c1)C2=O
InChIKey: WWLJELVLPFLQSG-FMIVXFBMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.39, ALogP 4.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): NC12CN3CN(CN(C3)C1)C2.O=C(O)c1cccnc1
InChIKey: JZMRBQLZYBANNR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 154.22, ALogP -1.5, HBA 4, HBD 1, PSA 35.74, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1
InChIKey: MXPBRFNUVQVTOI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.45, ALogP 3.17, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: ZMPOFUBYVROQLI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 3.64, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1
InChIKey: WFMUUBWSHBHTTG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.52, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3CC3)on2)cc1
InChIKey: MQFXKQOUJDXUIP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.3, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: MFCBDUBPBZVGIX-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.27, ALogP 1.06, HBA 4, HBD 2, PSA 82.35, QED 0.46
Compound (SMILES): COc1ccccc1N=C(S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIKey: SMKDHJYZMJRZNE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.54, ALogP 4.99, HBA 3, HBD 2, PSA 53.51, QED 0.37
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)c1ccc2cc[nH]c2c1
InChIKey: QXUCVVTWDUIWIH-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 319.41, ALogP 3.17, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(S(=O)(=O)CCc2ccncc2)cc(C(C)(C)C)c1F
InChIKey: RVVWSJOSXUPLOZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.53, ALogP 4.83, HBA 3, HBD 0, PSA 47.03, QED 0.72
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: ULWBCRGTGPSFDL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 1, PSA 55.4, QED 0.94