lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: LMMQZGGLVOLDOE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 4.02, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCC(=O)c1ccc(O)c(CC=C(C)C)c1
InChIKey: UVROICCSQKWCTF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 218.3, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(CN(C(=O)C(C)(C)C)C(C)C)n2)cc1
InChIKey: AHRIGIJMRXJQEF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 3.53, HBA 5, HBD 0, PSA 68.46, QED 0.84
Compound (SMILES): C=CCNC(S)=Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2
InChIKey: ODUWCXNWOQBPIX-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 349.46, ALogP 2.8, HBA 5, HBD 2, PSA 72.81, QED 0.28
Compound (SMILES): O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1CCCO
InChIKey: VTUTUHUPXFVRSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.5, ALogP 3.68, HBA 7, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): CC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIKey: AMPNGSZBNPNLCY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.82, ALogP 3.86, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CN1CCN(CCCn2cnc3c(=O)oc4ccccc4c32)CC1
InChIKey: IYYQEBCQDWZNSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.4, ALogP 1.78, HBA 6, HBD 0, PSA 54.51, QED 0.68
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cn(CC)nc3C)CC2CCO)cc1
InChIKey: IVWUYTVSAJWEBD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.54, ALogP 2.68, HBA 6, HBD 1, PSA 53.76, QED 0.72
Compound (SMILES): O=C(Cc1cccs1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: PEHHTSSJQUEPNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.96, ALogP 4.42, HBA 5, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21)C(C)C
InChIKey: HWLABWGIKGVJPK-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 487.6, ALogP 3.52, HBA 5, HBD 1, PSA 88.48, QED 0.5
Compound (SMILES): Cc1cccc(N=Nc2c(O)nc(O)c(C#N)c2C)c1
InChIKey: PSTXMNJURSNPTF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 268.28, ALogP 3.4, HBA 6, HBD 2, PSA 101.86, QED 0.81
Compound (SMILES): Cc1ccc(N=C(S)N(CCN(C)C)C(C)c2ccco2)cc1Cl
InChIKey: MNHZSCYJYKWEPV-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 365.93, ALogP 4.78, HBA 3, HBD 1, PSA 31.98, QED 0.45
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Br
InChIKey: CKJGCPSBPDIRJK-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 384.69, ALogP 3.73, HBA 2, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCC4COc5ccccc5O4)oc3nc2c1
InChIKey: RBPOBTSQCLLQRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.4, ALogP 3.56, HBA 6, HBD 1, PSA 82.82, QED 0.57
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1
InChIKey: DYKBECBJSFGTSX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.48, ALogP 2.74, HBA 8, HBD 0, PSA 102.6, QED 0.52
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)NC(C(=O)OC)C(C)C)nc21
InChIKey: LAPIXYVVYVHBEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.49, ALogP 2.41, HBA 8, HBD 1, PSA 99, QED 0.48
Compound (SMILES): Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: KHQCRJUIMBXDCY-WLHGVMLRSA-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 297.4, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): Fc1cccc(CSc2nc3ccc[nH]c-3n2)c1
InChIKey: JAXBGCZETGOOMH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.31, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: DVGXHXCVIQKHOH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.5, ALogP 2.44, HBA 6, HBD 2, PSA 100.34, QED 0.45
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2ccc(C)cc2)cc1
InChIKey: KRLVWIBDHJUQNJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.4, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCc1nn(CC(=O)O)c(=O)c2ccccc12
InChIKey: XMXGZKRVENSZAK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.24, ALogP 1.04, HBA 4, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1Cl
InChIKey: XWTQXUDZFWWBQK-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.2, ALogP 3.14, HBA 5, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCCN2CCOCC2)sc2c1CC(C)(C)OC2
InChIKey: QKGQCKPXBRSQEZ-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.54, ALogP 2.83, HBA 7, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIKey: DPMLQYLKZKSNIH-OGMQXUJQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.89, ALogP 5, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1CCS(=O)(=O)Oc1ccccc1
InChIKey: QSVSWGCFUKRATK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.41, ALogP 1.65, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIKey: NTJJSBLBUWPNPT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.42, ALogP 3.48, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)Cc2cccnc2)CC1
InChIKey: PVVVUGWKIRKDHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.49, ALogP 3.05, HBA 5, HBD 0, PSA 68.73, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCCCn4ccnc4)n3C)c(=O)n2c1
InChIKey: VEPFFALGQKWZRR-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 364.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.22, QED 0.54
Compound (SMILES): COc1cc(CNn2c(C)nnc2S)cc(Br)c1OCc1ccc(F)cc1
InChIKey: PVZSXTFZEKKPIG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.34, ALogP 4.11, HBA 7, HBD 2, PSA 61.2, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIKey: HPKFLDUBRVXTRT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.34, ALogP 4.12, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1C
InChIKey: MHOZZHIWQMQGMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 3, HBA 8, HBD 1, PSA 93.65, QED 0.51
Compound (SMILES): CCn1ccnc1CNCc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1
InChIKey: VRMSZIGXIQEEBX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.52, ALogP 4.66, HBA 5, HBD 1, PSA 47.67, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: LHIMDNXJIWPJIH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.44, ALogP 2.93, HBA 8, HBD 1, PSA 94.3, QED 0.5
Compound (SMILES): CC(C)(C)N=c1cccccc1O
InChIKey: UVIKPBXFXUDRAR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 177.25, ALogP 2.09, HBA 2, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): COc1ccc(CCN=C(S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1OC
InChIKey: YQMIKBLZAQSPMB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.55, ALogP 4.27, HBA 4, HBD 1, PSA 51.13, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VQGOEXANDGHMHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.31, ALogP 2.01, HBA 6, HBD 1, PSA 117.05, QED 0.28
Compound (SMILES): CCC(C)NC(=O)Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21
InChIKey: NDPJKZPGEDIKEA-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 406.31, ALogP 4.84, HBA 4, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): COc1ccc(C(O)c2cc(OC)ccc2OP(=O)(N(C)C)N(C)C)cc1
InChIKey: WLHRFLMUOQKUQF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.41, ALogP 3.4, HBA 5, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): CCCCCCSc1ncc(C#N)c(N)n1
InChIKey: XJPGUJFEBPPBMM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.34, ALogP 2.6, HBA 5, HBD 1, PSA 75.59, QED 0.47
Compound (SMILES): O=C(CSCc1ccc(F)cc1)NCc1cccs1
InChIKey: QEQFOBXIBIAXMR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC12CCC(C(=O)NNc3ccccc3)(C(=O)C1=O)C2(C)C
InChIKey: MWKOPWFJYCNEMT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.36, ALogP 2.09, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: SXSFLAZCMCLLEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 3.42, HBA 5, HBD 0, PSA 68.38, QED 0.49
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIKey: NFGVUHXULLFBAF-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 320.37, ALogP 2.83, HBA 6, HBD 1, PSA 98.02, QED 0.65
Compound (SMILES): COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c1
InChIKey: HAEWVYMYPYRHLQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.58, ALogP 2.42, HBA 9, HBD 3, PSA 163.01, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)OCc1cnc(Cl)s1
InChIKey: LQGAMGRPRXLUHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.74, ALogP 3.46, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): COc1ccc(N2C(S)=NC3CS(=O)(=O)CC32)cc1
InChIKey: VIVAZFLKTWZSFP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.39, ALogP 0.97, HBA 5, HBD 1, PSA 58.97, QED 0.83
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2ccccc2s1
InChIKey: QNJUFBLXCPQTHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.37, ALogP 3.54, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(SC)cc1
InChIKey: OIVFKYFZIJRUPB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.39, ALogP 1.72, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC
InChIKey: KVZRPRBPGQDWJC-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 391.43, ALogP 2.74, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): O=C(CNCC1CCCO1)NCc1ccco1.O=C(O)C(=O)O
InChIKey: OFEOWPWKFDFPKV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.29, ALogP 0.66, HBA 4, HBD 2, PSA 63.5, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: DQWOYLXISLTHQD-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.89, ALogP 4.62, HBA 4, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CCc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1
InChIKey: LNCRHVAQNXDBPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.4, ALogP 2.25, HBA 8, HBD 1, PSA 98.73, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1
InChIKey: ZXKWKSANWWOYEF-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 358.46, ALogP 2.59, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: LQGFOBCSDYBDQQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.42, ALogP 2.85, HBA 3, HBD 2, PSA 81.26, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2cnccn2)cc1
InChIKey: TZDWOSAKHWDELS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.27, ALogP 1.42, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCSCC1
InChIKey: WJUAKTKJGNUMBU-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 377.47, ALogP 2.34, HBA 6, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIKey: JWZJYZBSAXFEFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 3.65, HBA 10, HBD 1, PSA 81.41, QED 0.49
Compound (SMILES): Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1
InChIKey: XNTLLBFOIVYZOA-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 296.37, ALogP 1.86, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2)n1
InChIKey: SJUDCNLOGFFAML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.46, ALogP 4.6, HBA 5, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCCC2=O)cc1
InChIKey: YWWIHHSFVKZDAO-ACCUITESSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.32, ALogP 3.28, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc2ccccc2c1
InChIKey: GEWWLRYGMYJUOD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.79, ALogP 4.37, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)ccc1-n1cnnn1
InChIKey: ZGJDAPJZYVBINA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.26, ALogP 1.82, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc1C
InChIKey: NVBZHYYAUBAWAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.83, ALogP 4.63, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCCCCCCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: HTEVUIFIPQXZPI-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 318.45, ALogP 3.89, HBA 6, HBD 2, PSA 84.92, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)NC(=O)N1
InChIKey: YAWCLLSUJNYNCX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 3.26, HBA 2, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: SXKWCDLLXOGOMP-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 414.44, ALogP 5.09, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): O=S(=O)(NCCc1ccc(Cl)cc1)c1cccc2cccnc12
InChIKey: BMBPDYKCIWJVMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.84, ALogP 3.41, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): COC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: JIRHDKMEABUZSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.23, ALogP 1.98, HBA 6, HBD 1, PSA 77.25, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1cccc2ccccc12
InChIKey: OTPZWPUSNDVCJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.4, ALogP 2.8, HBA 5, HBD 2, PSA 88.91, QED 0.54
Compound (SMILES): Cc1sc2nc(CSCC(=O)Nc3ccccc3C#N)nc(O)c2c1C
InChIKey: DTJUQPZHTMALSZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 384.49, ALogP 3.76, HBA 7, HBD 2, PSA 98.9, QED 0.69
Compound (SMILES): CC(C)NC(=O)Cn1cc(C(=O)COc2ccccc2)c2ccccc21
InChIKey: QDYUEBHZSQZZFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 3.43, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: GDSDEVRAGRORMQ-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 486.36, ALogP 5.35, HBA 5, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3cccs3)c2)cc1
InChIKey: MHABCSJSJWXZHR-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 444.53, ALogP 4.16, HBA 6, HBD 2, PSA 101.57, QED 0.48
Compound (SMILES): O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1
InChIKey: CBEWGSAHPZRONA-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 414.37, ALogP 1.37, HBA 5, HBD 2, PSA 108.47, QED 0.72
Compound (SMILES): COCC(C)NCc1ccc(C)cc1C
InChIKey: AAAFNFZYVYYALD-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 207.32, ALogP 2.43, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cn1c(N)c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21
InChIKey: UFBRFYSBIQOKOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.29, ALogP 3.3, HBA 6, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: UZWCWIYCTWPDRO-OCCSQVGLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.17, ALogP 2.68, HBA 5, HBD 0, PSA 71.86, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)no1
InChIKey: KVRPBCFOQQWOQL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.33, ALogP 2.67, HBA 8, HBD 1, PSA 107.19, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n3nc(CCn4nc(C)cc4C)nc3c3ccccc32)c1
InChIKey: HXPCJQSXXOOILM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.52, ALogP 3.05, HBA 8, HBD 1, PSA 99.11, QED 0.42
Compound (SMILES): Nc1n[nH]c(SCc2nc(O)c3c4c(sc3n2)CCCC4)n1
InChIKey: ZYVXDUOVOJLWPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.43, ALogP 2.27, HBA 8, HBD 3, PSA 113.6, QED 0.63
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cc(OC)ccc1OC
InChIKey: XDRZKTXDXQTFJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.37, ALogP 3.2, HBA 6, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): CCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: OKUUFTCWCFAJLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 3.08, HBA 5, HBD 2, PSA 63.17, QED 0.69
Compound (SMILES): CCOC(=O)C(CC)Sc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIKey: BOMPBOPRUUTGNL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.47, ALogP 3.67, HBA 6, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIKey: ONJGCFWPRMOPJQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 470.59, ALogP 6.33, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1
InChIKey: GZLDBGHYWJNKQX-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 305.36, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1
InChIKey: KUJSSIGKZQTEHC-TUFLPTIASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 532.64, ALogP 1.88, HBA 6, HBD 5, PSA 176.92, QED 0.27
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)n1
InChIKey: FPKWSPWFXDNLKO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.74, ALogP 2.39, HBA 5, HBD 2, PSA 105.85, QED 0.56
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12
InChIKey: WMFDCMTYCGPZOP-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 312.19, ALogP 4.16, HBA 2, HBD 0, PSA 30.21, QED 0.38
Compound (SMILES): COc1ccc(CN2CN(C(C)C)CSC2=S)cc1
InChIKey: IPRSOGPPWAWTSJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.46, ALogP 3.15, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCOc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1
InChIKey: YIAUUDMLAMWXPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.4, ALogP 2.89, HBA 7, HBD 0, PSA 92.43, QED 0.29