lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1C(=O)OCC1c1ccccc1NC(=O)CN1CCOCC1
InChIKey: JGHCCFBSAPLVBE-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 317.35, ALogP 0.62, HBA 6, HBD 2, PSA 91.72, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)sc(C)c1C.[Cl-]
InChIKey: SPJHJXLPZJNVOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.53, ALogP 4.06, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): CCN1CCN(C(=O)CCc2nnc(CCc3c[nH]c4ccccc34)o2)[C@@H](C)C1=O
InChIKey: RVAOTNNEGMSPLD-HNNXBMFYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.49, ALogP 2.35, HBA 5, HBD 1, PSA 95.33, QED 0.65
Compound (SMILES): COc1cccc(CN2CC(C(=O)N(C)CCc3ccccc3)CCC2=O)c1
InChIKey: NNMASEQAYUSUDW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.49, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): Cc1nc(NCCc2ccc(O)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: GPORCCCUVRQROX-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 360.42, ALogP 2.94, HBA 7, HBD 2, PSA 88.75, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIKey: JQMVUAYFYRCGHV-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.37, ALogP 4.61, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1
InChIKey: KRCGWNDUHGSUIE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.45, ALogP -0.3, HBA 9, HBD 0, PSA 102.68, QED 0.59
Compound (SMILES): COc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1
InChIKey: DQPFVUPWHUSKNI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 0, PSA 28.18, QED 0.75
Compound (SMILES): Cn1cc(CN2CCCC(C(=O)c3cc(F)ccc3F)C2)c2ccccc21
InChIKey: JFECUBGECCGCST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.43, ALogP 4.55, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(CC)CC)c3nc4c(C)cccc4s3)cc2)CC1.Cl
InChIKey: IUHPTIZZNLKZJZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 587.77, ALogP 4.06, HBA 8, HBD 0, PSA 103.36, QED 0.35
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccc(F)cc1
InChIKey: FJEHMPLHRCNOTI-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 333.33, ALogP 3.18, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)n1cc(Br)cn1
InChIKey: KAQYAAQPJAQBKJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.16, ALogP 3.3, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): Cc1ccc(OCCCCN2CCc3ccccc3C2)c(C)c1.Cl
InChIKey: LWLGOWIXUDHSGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.45, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3Cc3ccccc3)cc2c1C
InChIKey: VCDLJMKDJZHIQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.59, ALogP 5.09, HBA 6, HBD 2, PSA 88.74, QED 0.31
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)NCc2ccncc2)no1
InChIKey: MMWYXAIMAADPDH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.38, ALogP 2.9, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccc(OC)cc1
InChIKey: IWDKFGCXFMUGRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)cc1C
InChIKey: NCMWFVVBNDWHIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 0.81, HBA 7, HBD 2, PSA 127.18, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)Nc1cccs1
InChIKey: NGFYSNPCVWDIHC-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 341.23, ALogP 3.84, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1
InChIKey: KHMPLQZHZADJPE-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 2.69, HBA 5, HBD 1, PSA 69.56, QED 0.71
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)NC2CCCC(C)C2C)cc(OC)c1OC
InChIKey: PWSFFFOPVWYZFN-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 407.51, ALogP 3.13, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIKey: CMESBGDQHPKECY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.92, ALogP 4.64, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): CC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1cccnc1
InChIKey: HVFINLROWDKBNA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 2.94, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Cc1cc(OCC(=O)Nc2cccnc2)c2c(C)c(C)c(=O)oc2c1
InChIKey: DJEVVCNDXPSMHD-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  64945 nM (pChEMBL 4.186999797821045)
Descriptors: MW 338.36, ALogP 3.13, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)NCCSCc1ccccc1
InChIKey: YWFKWHFIOLVJLK-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 364.49, ALogP 2.72, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCC(C)c1ccc(NC(S)=Nc2ccc(OC)cc2C)cc1
InChIKey: BLBOGNWRCZWBRL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.48, ALogP 5.55, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): CN(Cc1nc2ccccc2n1C)S(C)(=O)=O
InChIKey: ACGWBJKSUZHIHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.33, ALogP 0.96, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKey: SBKPFMGFBDGZAH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.34, ALogP 0.85, HBA 6, HBD 1, PSA 72.68, QED 0.84
Compound (SMILES): CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZEGCQKQIFGQHDX-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 442.52, ALogP 0.81, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIKey: BGESRTVIDMTTHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.54, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): CCCCCn1c(C)c2c(OCC)cccc(=O)c2c1C
InChIKey: SDWPXJUXCLOURP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.4, ALogP 4.21, HBA 3, HBD 0, PSA 31.23, QED 0.75
Compound (SMILES): CSc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C
InChIKey: QJWSWQLNXDYMCD-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.49, ALogP 3.42, HBA 7, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COc1cccc(C(=O)C(C#N)=C(SC)SC)c1
InChIKey: FDWJVAMEZPQFCN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.39, ALogP 3.34, HBA 5, HBD 0, PSA 50.09, QED 0.47
Compound (SMILES): COc1nnc(OC)c2ccccc12
InChIKey: XHZOHQFFKAOCSU-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 190.2, ALogP 1.65, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CSc2cc(C)nc(O)n2)cc1
InChIKey: ZURPWNYMWIEWMT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 290.34, ALogP 2.47, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: SXVHNTUHQSXOKM-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 362.43, ALogP 2.03, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1
InChIKey: PQRNBESGVYPMHS-YFHOEESVSA-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 447.56, ALogP 3.09, HBA 6, HBD 1, PSA 101.74, QED 0.67
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: BULDUQJRTJUHPQ-VZUCSPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.3, ALogP 0.6, HBA 7, HBD 1, PSA 138.31, QED 0.46
Compound (SMILES): CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: WRQBPAYEXDEDPM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.55, ALogP 5.22, HBA 4, HBD 0, PSA 36.44, QED 0.44
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)C2=COCCO2)o1
InChIKey: UJWJSNITVYGTGF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.27, ALogP 1.57, HBA 7, HBD 1, PSA 95.71, QED 0.92
Compound (SMILES): CC(NC(=O)Nc1ccc(Cl)cc1)C1CCCO1
InChIKey: XGXSABFVSMKQSP-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 268.74, ALogP 3.03, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2C(C)C)cc1
InChIKey: UJNISMBOKCZYJJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.46, ALogP 3.28, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2
InChIKey: NNOXETWBPUKXET-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 334.24, ALogP 3.91, HBA 4, HBD 1, PSA 62.7, QED 0.86
Compound (SMILES): CC(C)(C)c1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1
InChIKey: ZXRFLCNCHVQTLX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.3, ALogP 3.94, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4ccc(OC)cc4OC)C3=O)sc2c1
InChIKey: PJOGMVUREHRULP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.53, ALogP 4.14, HBA 8, HBD 0, PSA 77.96, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(Cc2noc(CN3CCCC(CN4CCCC4)C3)n2)c1
InChIKey: AZIIXWNJMHAATO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 408.47, ALogP 3.99, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YMYJGJWXEKRWHJ-JXMROGBWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.47, ALogP 3.67, HBA 4, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIKey: HQMUFGMOUQMQPX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.42, ALogP 3.09, HBA 7, HBD 0, PSA 69.9, QED 0.4
Compound (SMILES): CCCCCC(O)(c1ccc(OC)cc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: YIXOEZNRHIYDKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.56, ALogP 4.58, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(C)C3=O)CC2)cc1
InChIKey: KBJJQBKFWULGRQ-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 303.36, ALogP 0.57, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): N#C/C(=C(/O)c1ccc(F)cc1)c1nc2ccccc2s1
InChIKey: YHWNGRNKSPDOCW-QINSGFPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 4.39, HBA 4, HBD 1, PSA 56.91, QED 0.56
Compound (SMILES): CC1(C)Cc2c(sc3ncn4nnnc4c23)CO1
InChIKey: VDUAMMCFGZUNEJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.31, ALogP 1.59, HBA 7, HBD 0, PSA 65.2, QED 0.61
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)c1
InChIKey: VGUXERLXNQCVBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 2.39, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(-c3ccccc3)c(C#N)c(=O)n12
InChIKey: OPONVQFNRGRCJP-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 403.37, ALogP 2.73, HBA 8, HBD 0, PSA 102.28, QED 0.49
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCCC3)nnc12
InChIKey: VPSLYRXXLBZBNE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.44, ALogP 2.69, HBA 6, HBD 0, PSA 55.43, QED 0.72
Compound (SMILES): Cc1nc(O)c2c(C)c(C(=O)Nc3ccccc3Cc3ccccc3)sc2n1
InChIKey: UOLGTYMMWKCODY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.48, ALogP 4.86, HBA 5, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1
InChIKey: PLAWEJLXZOIZOR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.6, ALogP 1.35, HBA 9, HBD 1, PSA 114.42, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccccc1Br
InChIKey: GLHSVBHNNCSJNU-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 429.27, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccco2)c(OC)c1
InChIKey: OOWFXNSFZDCAJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.44, ALogP 2.99, HBA 5, HBD 2, PSA 89.8, QED 0.7
Compound (SMILES): COc1cc(/C=C2\OC(=O)c3c(OC)cccc32)ccc1O
InChIKey: MDHLXGPEPIPQNG-ZSOIEALJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.29, ALogP 3.08, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): Cc1cc(O)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: AQSRLOWDIDQDBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 1.81, HBA 5, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(C)cc2)cc1
InChIKey: GRJYSUIMBIGBDD-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 389.45, ALogP 4.91, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3Cl)C(=O)N3CCOCC3)cc2c1
InChIKey: UODRUOIDSJVNFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.92, ALogP 4.36, HBA 4, HBD 1, PSA 65.9, QED 0.67
Compound (SMILES): Nc1nc(Cl)cc(NCCc2ccccc2)n1
InChIKey: BQBIYKWCXMWSJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.72, ALogP 2.37, HBA 4, HBD 2, PSA 63.83, QED 0.82
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1cccc(O)c1
InChIKey: PKDZXHCZOQSAJB-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 268.32, ALogP 2.61, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.Cl
InChIKey: MFLVZFXCSKVCSH-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 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2nc3ccccc3[nH]2)c(C)c1
InChIKey: QRDBWCVAVXZWHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3.51, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(COC(=O)CC1CC2CCC1C2)Nc1c(F)cccc1F
InChIKey: TWCSGDZTDOCUPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.34, ALogP 3.27, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIKey: LPSYXKDOBZNVIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.53, ALogP 2.38, HBA 9, HBD 1, PSA 118.89, QED 0.59
Compound (SMILES): CCC(C)(C)NC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIKey: BBBVULARRIFJPD-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 352.39, ALogP 4.51, HBA 5, HBD 1, PSA 81.47, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: VUMWMUKIMAYLFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.37, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: TXJJFXCDMVNNPD-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 286.25, ALogP 2.88, HBA 7, HBD 1, PSA 103.32, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)c1
InChIKey: HLVSSVRNJUXEJW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.56, ALogP 2.99, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1
InChIKey: HDSQUZQTRCBPGH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.43, ALogP 2.88, HBA 8, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): ClCC1CN(Cc2ccccc2Cl)CCO1
InChIKey: GMRPTPFVUNCUFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.16, ALogP 2.78, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(c1ccc(OC(F)F)cc1)N1C(=N2)C(=O)Nc2ccccc21
InChIKey: IAAAUSNGMMMLMM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 516.46, ALogP 5.28, HBA 8, HBD 1, PSA 114.89, QED 0.29
Compound (SMILES): Br.Fc1ccccc1CNCC1CCCO1
InChIKey: AWVGSVDDKPESRR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 209.26, ALogP 2.09, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): S=C(NCc1ccccc1)NCc1ccccc1Cl
InChIKey: AOVGKYVCAAKLNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.82, ALogP 3.5, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccccc2C)n1
InChIKey: SQXWQXQRWUJUCV-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 291.37, ALogP 3.2, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): OCc1nc2cc(Cl)ccc2[nH]1
InChIKey: NIWRFQPRPJVQLO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 182.61, ALogP 1.71, HBA 2, HBD 2, PSA 48.91, QED 0.71
Compound (SMILES): COc1cccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)c1
InChIKey: MXVLEXQTLBBJGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 3.69, HBA 5, HBD 1, PSA 79.2, QED 0.8
Compound (SMILES): O=C(C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1)N1CCCCC1
InChIKey: KFXPJPSLWPMFSD-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 344.46, ALogP 2.51, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)n1
InChIKey: JRTINIPAMIQZLC-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 362.64, ALogP 3, HBA 4, HBD 1, PSA 71.95, QED 0.85
Compound (SMILES): CCc1cc(C(c2ccc(F)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: NMJLQMBUDFXZOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.54, ALogP 5.12, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCc1nc(Cl)c(C#N)c2c1CCCC2
InChIKey: SIKVINVHTCKQLN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.73, ALogP 3.44, HBA 2, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)cc1
InChIKey: SFOBNHBMXMNYOI-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 332.36, ALogP 4.04, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1cnc(Cl)c(Br)c1
InChIKey: RPOLIZIKQSGSOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.7, ALogP 3.91, HBA 5, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): Cc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZVDIEVXFWAWPDC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.51, ALogP 3.66, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC
InChIKey: HZRBFIKMXSQEJN-WQLSENKSSA-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 309.41, ALogP 2.92, HBA 5, HBD 0, PSA 38.77, QED 0.63