lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(OC)cc12
InChIKey: MTUAPGDJRRQAHE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.32, ALogP 4.11, HBA 5, HBD 0, PSA 43.7, QED 0.7
Compound (SMILES): CCCOP(=S)(Nc1nc(N)cc(O)n1)OCCC
InChIKey: MBYHWKLGYMVOJU-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 306.33, ALogP 2.25, HBA 7, HBD 3, PSA 102.52, QED 0.63
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnc(Oc4ccc(Br)cc4)s3)CC2)cc1
InChIKey: QDMVNYLLAVMQHS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.36, ALogP 5.16, HBA 5, HBD 0, PSA 28.6, QED 0.54
Compound (SMILES): CC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: LBXIAHFWOUNFCV-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.38, ALogP 2.58, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)c1
InChIKey: XLIRYIDZDHJALO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.48, ALogP 3.7, HBA 6, HBD 1, PSA 77.13, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)cc1
InChIKey: HNCJVOLNHOOHFU-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 415.52, ALogP 3.2, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCCc3ccccn3)c2n1
InChIKey: WBAGWFCAAORLSF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.27, ALogP 3.98, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CC1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1
InChIKey: MGUFLQMDCPHHFA-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 398.93, ALogP 4.35, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIKey: LCVNTDGCWYGYIW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.36, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(CNC1CCCCC1)N1CCc2ccccc2C1
InChIKey: GRVCDCRRZGTLJJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.39, ALogP 2.49, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccc(C)c2)nc1C
InChIKey: BNIYXUUSJXUAHV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.35, ALogP 3.21, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIKey: AZHRJYOFEPZEIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.41, ALogP 2.6, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(F)cc1F
InChIKey: QRKSBELIKLNLNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.33, ALogP 4.01, HBA 5, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: MMPRERRXDROFNS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.86, ALogP 4, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC1CCC(NC(=O)Cn2cc3c(n2)CCCC3)CC1
InChIKey: PBCAETIFRAEWJN-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 275.4, ALogP 2.46, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CCCCCCCCC(=O)NC(N=C(S)N1CCOCC1)C(Cl)(Cl)Cl
InChIKey: MSFAMSHQKFJAOQ-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 432.85, ALogP 4.17, HBA 3, HBD 2, PSA 53.93, QED 0.19
Compound (SMILES): c1ccc2c(SCc3cn4ccccc4n3)nncc2c1
InChIKey: VXWBHULTISEDLA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.37, ALogP 3.57, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): CCN1CCN(C(S)=NC(C)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: JSHUQNJTLWWCGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.44, ALogP 2.67, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: UTWMKORAHCIUKS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.41, ALogP 2.72, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(O)c1
InChIKey: KLVOQWBJJCTAKS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.77, ALogP 3.46, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NC(=O)NCC(C)C
InChIKey: YBLZKXMXBUPJRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.38, ALogP 2.29, HBA 6, HBD 2, PSA 110.53, QED 0.77
Compound (SMILES): CN(CC(=O)Nc1sccc1C#N)Cc1ccccc1
InChIKey: CLPWZHHBXIAUOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.37, ALogP 2.69, HBA 4, HBD 1, PSA 56.13, QED 0.92
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCCN1CCOCC1
InChIKey: BROQZFQMUXFPQM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.9, ALogP 3.51, HBA 6, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: CZBRGIQLLRWLSK-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 409.68, ALogP 2.68, HBA 5, HBD 2, PSA 68.06, QED 0.59
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1
InChIKey: VSCOZMZLRZCBEV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c1
InChIKey: MXWFEHZGRQHJPW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): Cc1ccc(CSCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RAVAPUIURMUEBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.49, ALogP 3.52, HBA 3, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21
InChIKey: CETZQQLFSOMPLK-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 296.33, ALogP 3.12, HBA 3, HBD 0, PSA 63.45, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1F
InChIKey: PSGVHHRYTQFCQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 3.6, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cl.O=C(NN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: JEPFBQJESNDIFJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.49, ALogP 1.89, HBA 7, HBD 1, PSA 91.19, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccc(Br)o1
InChIKey: DLMXEGBZWRHWSK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.19, ALogP 3.4, HBA 6, HBD 1, PSA 85.32, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN=C2SCc2ccccc2)cc1
InChIKey: ALXUSJOBQDDUJC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 346.48, ALogP 3.29, HBA 4, HBD 0, PSA 49.74, QED 0.85
Compound (SMILES): Cl.Nc1nc(N2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc12
InChIKey: IRPLWFAGMWEROK-MLBSPLJJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.45, ALogP 3.05, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)c1
InChIKey: GMYKSOQAAVRABL-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 366.43, ALogP 1.71, HBA 7, HBD 0, PSA 75.86, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1
InChIKey: VLIIQFSOLGSFLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 2.89, HBA 5, HBD 2, PSA 69.27, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1
InChIKey: GPELQCWIPUTPAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.43, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)Nc1ccon1
InChIKey: WRJMIFBZANBFMD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.25, ALogP 1.61, HBA 6, HBD 1, PSA 90.27, QED 0.78
Compound (SMILES): CNC(=O)NC(=S)NC(=O)c1cccc(Cl)c1
InChIKey: HIKRNWIULZDWNL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.73, ALogP 1.28, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): C=CCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: XWWZOWYRFCSTOI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.43, ALogP 1.59, HBA 4, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): O=S1(=O)CCC(NC(=S)N2CCOCC2)C1
InChIKey: QBTSDLULPYTFCR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.37, ALogP -0.62, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2ccco2)c1
InChIKey: ITJWWEHQWBUMGN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.36, ALogP 2.94, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Oc1ccccc1N1CCOCC1
InChIKey: RSKDHKMIWVIPDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.34, ALogP 4.03, HBA 5, HBD 1, PSA 60.03, QED 0.87
Compound (SMILES): CC1(C)Oc2nc3ccccc3n2/C1=C\C#N
InChIKey: BYOIFFCSFPZWTC-XFFZJAGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.25, ALogP 2.57, HBA 4, HBD 0, PSA 50.84, QED 0.65
Compound (SMILES): COc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC
InChIKey: HWUBDYLSBCBIEV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 309.37, ALogP 1.75, HBA 6, HBD 0, PSA 68.08, QED 0.61
Compound (SMILES): CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: HSHCLHHOHWUVPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.96, ALogP 5.42, HBA 6, HBD 0, PSA 85, QED 0.34
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)o1
InChIKey: HFIUNXXGRWPLPP-CMDGGOBGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.3, ALogP 2.59, HBA 3, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): Cc1n[nH]c(O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(C)n[nH]c1O
InChIKey: OTEKBXDRJGUAND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.32, ALogP 1.95, HBA 7, HBD 5, PSA 161.19, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)OCc2ccccc2)n1
InChIKey: GPHSAVQCGKGBFZ-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 404.43, ALogP 2.37, HBA 8, HBD 0, PSA 88.24, QED 0.46
Compound (SMILES): Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIKey: OTBQCMBSAUADIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.46, ALogP 2.34, HBA 6, HBD 2, PSA 71.84, QED 0.79
Compound (SMILES): Br.CC(=O)c1sc(Nc2ccccn2)nc1C
InChIKey: LQSKVDYJLIVJOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 40270 nM (pChEMBL 4.389999866485596)
Descriptors: MW 233.3, ALogP 2.79, HBA 5, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccsc2)SC1=S
InChIKey: NHEGFDYEVYVPKD-CLTKARDFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.37, ALogP 2.03, HBA 5, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2Cl)c1C(=O)OC
InChIKey: CGSHTBNBVGYVGW-ZRDIBKRKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.82, ALogP 2.82, HBA 8, HBD 0, PSA 98.94, QED 0.39
Compound (SMILES): CCSc1nc(C)cc(S)n1
InChIKey: GMNKCZROCVXPTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 186.31, ALogP 2.19, HBA 4, HBD 1, PSA 25.78, QED 0.33
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCCCN(C)C.Cl
InChIKey: YQBFVPYOSOGKRC-RRABGKBLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 263.34, ALogP 2.2, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1
InChIKey: VVVWGFVAXRWEMB-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically CIT2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488818, AID488825]
Measurement: EC50 = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 278.25, ALogP 1.89, HBA 7, HBD 3, PSA 119, QED 0.58
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cccc(F)c1
InChIKey: FAAOTJXXWIGJFB-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.82, ALogP 3.24, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1F
InChIKey: OQTUPIWDNWCELT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 1.89, HBA 7, HBD 1, PSA 78.66, QED 0.71
Compound (SMILES): COc1cc(CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc(OC)c1OC
InChIKey: YHBLBIKNLLTWOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.56, ALogP 1.62, HBA 9, HBD 0, PSA 89.49, QED 0.57
Compound (SMILES): O=C(O)CC(C(=O)N(c1ccccc1)c1ccccc1)N1CCOCC1
InChIKey: LSIICUZIHOSMKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 2.53, HBA 4, HBD 1, PSA 70.08, QED 0.86
Compound (SMILES): CCC1CC2CC(NC(C)=O)C1C2
InChIKey: DUPBBXMGYXAPCU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 181.28, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIKey: ZAEIKBMJJZBYJX-IXFSTUDKSA-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 431.55, ALogP 3.51, HBA 6, HBD 1, PSA 68.23, QED 0.73
Compound (SMILES): CCOc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: ZQJKZGPQUSQCOF-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 383.29, ALogP 4.77, HBA 5, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(NC1CC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: HKNPMYFRXCRAQA-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 374.25, ALogP 3.45, HBA 4, HBD 1, PSA 76.38, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)n1
InChIKey: XVYQQBDLVUPQCJ-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 331.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): O=C(NNC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)C1CC1
InChIKey: HNNLXBNEBGDRSU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 = 23160 nM (pChEMBL 4.630000114440918)
Descriptors: MW 401.49, ALogP 1.8, HBA 4, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): Fc1ccccc1/C=C1\CCCC2=C1N=C(S)NC2c1ccccc1F
InChIKey: YOEKQKPKLQYUDG-WYMLVPIESA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.45, ALogP 5.42, HBA 2, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): C=CCSc1nc(Oc2ccccc2)c2sccc2n1
InChIKey: ODNAHSRJQUKZJC-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 300.41, ALogP 4.76, HBA 5, HBD 0, PSA 35.01, QED 0.39
Compound (SMILES): CCc1cccc(NC(=O)C2CCCC2)c1
InChIKey: DIYPCQGHPOFEOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 217.31, ALogP 3.38, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N(CCCO)C(C)C(=O)NC2CCCCC2)cc1OC
InChIKey: MSCSBSWNQZNGHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.5, ALogP 2.37, HBA 5, HBD 2, PSA 88.1, QED 0.67
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(Br)cc1F
InChIKey: PDARUEJJHMSXHN-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 298.11, ALogP 3.74, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CCOc1ccc(NC(=S)N(CCOC)C(C)c2ccco2)cc1
InChIKey: PUGWOLVWGHNOPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.47, ALogP 4.08, HBA 4, HBD 1, PSA 46.87, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(F)cc1
InChIKey: ZIDPTDWLCMNPFO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.51, HBA 4, HBD 0, PSA 51.96, QED 0.52
Compound (SMILES): COc1ccccc1C1=NOC(COC(=O)c2ccc(Br)cc2)C1
InChIKey: JJEZDPCOPZNUOC-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 390.23, ALogP 3.81, HBA 5, HBD 0, PSA 57.12, QED 0.73
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc(OC)c1C
InChIKey: RQMXRLVWDWFOFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.33, ALogP 3.09, HBA 5, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)cc1
InChIKey: PETMAWMOPOXVFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.56, ALogP 4.14, HBA 5, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCCC1
InChIKey: LMAUTYGAUUIQLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.34, ALogP 1.11, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCn1c(O)c(N=NC(=O)CNc2cccc(C)c2)c2ccccc21
InChIKey: LIQLLCCMUFJUIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.4, ALogP 4.4, HBA 5, HBD 2, PSA 78.98, QED 0.68
Compound (SMILES): Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1
InChIKey: MNSBAZGZAQQYPL-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.32, ALogP 4.41, HBA 6, HBD 1, PSA 111.2, QED 0.56
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccnc1)CCC2
InChIKey: NRZHTUSXFHJAIS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIKey: ZNLNLGCSARIUMO-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7149 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.29, ALogP 2.75, HBA 5, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCc2ccc(C)s2)no1
InChIKey: MMEJXENVMXIAIH-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 374.49, ALogP 4.28, HBA 6, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CO[C@H]1[C@@H](OC)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C#N)[C@@H]1O
InChIKey: KURSRHBVYUACKS-MGXKZHGVSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 375.37, ALogP -2.58, HBA 10, HBD 5, PSA 161.86, QED 0.32
Compound (SMILES): CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N
InChIKey: LLXALUHICJMTIE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.32, ALogP 3.08, HBA 6, HBD 1, PSA 95.46, QED 0.53
Compound (SMILES): CC/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: RYEGSNCAVWIDPF-BMRADRMJSA-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 408.41, ALogP 1.57, HBA 6, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): O=C(OCc1cccnc1)C1=Cc2ccccc2OC1
InChIKey: MZSCCHBEFJBMJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.28, ALogP 2.6, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(Nc1ccnc(-c2ccncc2)n1)C1CC1
InChIKey: NTGMYZLNHRENOP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.27, ALogP 1.89, HBA 4, HBD 1, PSA 67.77, QED 0.89
Compound (SMILES): Cc1ccccc1SCc1noc(C(=O)NC(C)C)c1C(=O)O
InChIKey: LVMRYRDNARTFTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.4, ALogP 3.11, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): O=C1C=C(NNC(=O)c2ccccc2Br)CCC1
InChIKey: RMYAAXWDECQKMI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.16, ALogP 2.32, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NC3CC3)sc2c1
InChIKey: DFBSVCLRJJBHCK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.76, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(F)cc2)OC1=O
InChIKey: MVHRJVRVEKMWCB-QNGOZBTKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 416.46, ALogP 4.26, HBA 6, HBD 0, PSA 59.72, QED 0.47