lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NC1CCCCCC1)N(c1ccccc1)S(C)(=O)=O
InChIKey: AEYBIRPFCOINTO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.47, ALogP 2.68, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1
InChIKey: AJSHSVUJADXRFD-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 473.51, ALogP 2.28, HBA 8, HBD 1, PSA 144.51, QED 0.39
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(SC(C)C(=O)OC)ncnc32)cc1
InChIKey: GYXWYSAECWSSDC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.53, ALogP 5.14, HBA 7, HBD 0, PSA 66.24, QED 0.23
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)cc1
InChIKey: IZJUSASKKRAJRB-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 514.6, ALogP 3.09, HBA 7, HBD 1, PSA 113.45, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: NNWUZDTWYYJOFR-JTQLQIEISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.35, ALogP 0.56, HBA 4, HBD 4, PSA 138.59, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(SC(C)(C)C)ns2)c1
InChIKey: MPCYMWBLAGJBNJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.46, ALogP 4.08, HBA 6, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)NC(C)(C)C)C2=O)cc(OC)c1OC
InChIKey: PUSFNTOMRNQRGO-ZROIWOOFSA-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 424.54, ALogP 2.83, HBA 7, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccc(C)cc4C)c(C)n3n2)cc1
InChIKey: OORCPVGXDSUMSW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.56, ALogP 3.69, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCCO2
InChIKey: CJGJEVXIKXIDEQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.39, ALogP 1.88, HBA 6, HBD 0, PSA 89.98, QED 0.76
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2
InChIKey: BCNDWQHKQMZYFB-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 497.98, ALogP 2.98, HBA 6, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): S=C(NCc1ccncc1)NC1CCCC1
InChIKey: NMZQVAOLHGFELG-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 235.36, ALogP 1.99, HBA 2, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIKey: AGSWRZMLPKYDNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.36, ALogP 2.39, HBA 5, HBD 1, PSA 106.54, QED 0.52
Compound (SMILES): O=C(c1ccncc1)c1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1
InChIKey: HKEMFKDTHGLJSP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.53, ALogP 2.76, HBA 6, HBD 0, PSA 73.82, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(OC)c1
InChIKey: XETDBMBKISFZKN-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 390.42, ALogP 1.88, HBA 6, HBD 1, PSA 102.01, QED 0.81
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(O)c2ccccc21
InChIKey: OZMWLLNCBKSHII-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.25, ALogP 3.11, HBA 5, HBD 3, PSA 100.43, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CCCO1
InChIKey: KBQXOIQZLUEAHN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1cccc(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1
InChIKey: HDUKKAHIZBVABS-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 367.5, ALogP 5.25, HBA 6, HBD 0, PSA 43.85, QED 0.44
Compound (SMILES): Cc1ccccc1C(=N)c1ccccc1Cc1cccc2ccccc12
InChIKey: VVFPPBFNNBVLMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.45, ALogP 6.16, HBA 1, HBD 1, PSA 23.85, QED 0.43
Compound (SMILES): CN1C(=O)C2(OCC(COc3ccc(Cl)cc3)O2)c2ccccc21
InChIKey: JPIUUDDEQIMAHV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.78, ALogP 2.96, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIKey: VCGWVBMITHLMBR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.49, ALogP 2.05, HBA 9, HBD 1, PSA 103.11, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1
InChIKey: IBWUYWJRVTWOGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.63, ALogP 3.78, HBA 6, HBD 0, PSA 82.93, QED 0.37
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)on1
InChIKey: RSNFDGVUQFYATD-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 333.36, ALogP 1.93, HBA 5, HBD 1, PSA 67.6, QED 0.82
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2cccs2)no1
InChIKey: SXZJKCLGIIVLHL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 366.4, ALogP 3.83, HBA 6, HBD 1, PSA 83.64, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)=O)ccc21
InChIKey: YHLQJWXBCLATEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.73, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cl.O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCN1CCOCC1
InChIKey: NIWNMBBGFUZLNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.6, ALogP 3.22, HBA 8, HBD 0, PSA 69.06, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1
InChIKey: UCBVFTKAZAZLCH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 396.45, ALogP 2.18, HBA 6, HBD 1, PSA 91.84, QED 0.78
Compound (SMILES): CN1C=CC=C/C1=C1\SC(=S)N(N)C1=O
InChIKey: ZYQLIOIPJTUODL-VOTSOKGWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 239.32, ALogP 0.95, HBA 5, HBD 1, PSA 49.57, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1
InChIKey: HEHSZSBMWMFSPW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZZMKCJVCLDCKCI-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.59, ALogP 7.53, HBA 2, HBD 0, PSA 30.18, QED 0.18
Compound (SMILES): COCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: CDEVGPTVVBDDRQ-ZHACJKMWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.47, ALogP 1.77, HBA 8, HBD 2, PSA 153.56, QED 0.28
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: GKHGYBSFLVZHND-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 313.79, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCC(=O)Nc1c(C)ccc2nsnc12
InChIKey: DZUZDQOMMILYAW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.28, ALogP 2.35, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2
InChIKey: SJGVWGKVSUCWSZ-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 325.43, ALogP 3.51, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): N=C(N)SCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: FOAONBQCGRKHOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.73, ALogP 2.52, HBA 5, HBD 2, PSA 88.79, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1
InChIKey: WFMNFAPULOCYHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.48, ALogP 4.39, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1
InChIKey: LCVIGDYZEMTQLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.7
Compound (SMILES): C[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1
InChIKey: JZCIMIAKPUAGPL-AFMDSPMNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.56, ALogP 3.04, HBA 7, HBD 1, PSA 80.7, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2cccs2)no1
InChIKey: FYUMSKZYKRZPJU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccccc1-c1coc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: KFDADJUHSLOUJC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 2.28, HBA 7, HBD 2, PSA 86.38, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(SCC(=O)NCCc1ccc(Cl)cc1)CC(C)(C)O2
InChIKey: BHVPYBLJJDGNHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.97, ALogP 5.04, HBA 4, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: UNHUQUFLJQWSPR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.62, ALogP 5.53, HBA 8, HBD 1, PSA 93.1, QED 0.27
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc12
InChIKey: IJXXEWAWFROJHX-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.74, ALogP 4.69, HBA 3, HBD 0, PSA 43.1, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: OMORGHJUJKKBER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.53, ALogP 2.74, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: ULEXCJRDLXUKQP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.32, ALogP 0.27, HBA 6, HBD 1, PSA 82.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: XOJZHWXWJNOPEN-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 1.2, HBA 5, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: SPUHWLNYCWEBKZ-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 278.31, ALogP 3.95, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(Br)cc4)cc3N)cc2c1C
InChIKey: RGKQFJOWYFXMBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.36, ALogP 4.36, HBA 8, HBD 1, PSA 117.42, QED 0.4
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)N1CCOCC1
InChIKey: VJBQJYUKFOUQJV-ACCUITESSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.33, ALogP 2.62, HBA 6, HBD 0, PSA 109.61, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1
InChIKey: DWMUFSGXDMYDJN-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 374.28, ALogP 3.45, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: CZVMEYOPRBGLDF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 524.84, ALogP 3.62, HBA 6, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC
InChIKey: WKNHUTHSUMOZPF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 1, PSA 120.47, QED 0.5
Compound (SMILES): c1nnc(NC2=NCCC2)s1
InChIKey: VRUHBBHKEITNRU-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 168.22, ALogP 1.14, HBA 5, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): COc1cccc(-c2noc(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1
InChIKey: DDVRVEOEJKWZST-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.32, ALogP 2.52, HBA 8, HBD 0, PSA 109.11, QED 0.52
Compound (SMILES): CCC(Sc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1OC
InChIKey: XCFBVWPDNPRDKQ-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 467.5, ALogP 4.73, HBA 8, HBD 1, PSA 120.66, QED 0.16
Compound (SMILES): CCCN(c1ccc(C)cc1)c1nc(=O)c2cccnc2s1
InChIKey: OQFMRRYLIVXDID-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.41, ALogP 3.91, HBA 5, HBD 0, PSA 46.09, QED 0.73
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3)Nc1ccc(F)cc1
InChIKey: NFJPMAFMYGWHNP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.51, ALogP 3.87, HBA 6, HBD 1, PSA 73.1, QED 0.51
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1
InChIKey: CEDDPNFRKBLDMF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.48, ALogP 4.04, HBA 8, HBD 1, PSA 86.48, QED 0.46
Compound (SMILES): O=C(Oc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: KCZNXICHYFBCMX-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 268.1, ALogP 3.61, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): C#CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIKey: BITHABUTZRAUGT-LJQANCHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.42, ALogP 2.91, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: NUJPAFGVINKBGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.01, ALogP 4.78, HBA 4, HBD 1, PSA 78.84, QED 0.7
Compound (SMILES): CCCc1ccc(C(=O)NNC(=O)c2ccc(Br)cc2)cc1
InChIKey: MNCHJPSNBQZRRM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.24, ALogP 3.48, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(N)(=O)=O)c(C)c1-n1cnnn1
InChIKey: FGOUZHWQYGHHTB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.31, ALogP 0.23, HBA 6, HBD 1, PSA 103.76, QED 0.84
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1
InChIKey: CLYIZTNAKSMDRI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 3.52, HBA 5, HBD 2, PSA 53.08, QED 0.73
Compound (SMILES): Br.CCCCCCCCCCn1ccc(=N)cc1
InChIKey: XZQDEJNZYKZZER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.39, ALogP 4.11, HBA 2, HBD 1, PSA 28.78, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: PEXBUUUVICHPTP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.44, ALogP 3.03, HBA 6, HBD 1, PSA 72.18, QED 0.72
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HOPIMRLEGMDEOG-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.79, ALogP 2.76, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1)c1ccco1
InChIKey: YZOZYNJBZKFQDH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.37, ALogP 3.04, HBA 5, HBD 1, PSA 79.98, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCOCC1
InChIKey: KBXPTEYOLUABIQ-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 377.49, ALogP 2.52, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): COC(=O)/C(NC(C)=O)=C(\C)c1ccc(Cl)cc1
InChIKey: NRNDRTYSKRUFRY-WQLSENKSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.71, ALogP 2.38, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12
InChIKey: SQERNEYUYJVXTB-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 453.61, ALogP 4.1, HBA 7, HBD 1, PSA 57.94, QED 0.43
Compound (SMILES): Cc1cc(OCCCC(=O)Nc2cccc(-n3cnnn3)c2)ccc1Cl
InChIKey: QDLPEEUQTZFJLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.83, ALogP 3.42, HBA 6, HBD 1, PSA 81.93, QED 0.64
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIKey: KVUOWBRMJLBTPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.53, ALogP 5.2, HBA 6, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): Cn1nc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c2c(F)cccc21
InChIKey: LMTBZDCPAWBCHW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.43, ALogP 4.26, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CCCN1CN(CCc2ccccc2)CN=C1S
InChIKey: ARGCIHHMIAHJBU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 17705 nM (pChEMBL 4.75)
Descriptors: MW 263.41, ALogP 2.46, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): N=C1C2=C3Sc4ccccc4N3CCCC2=NN1c1cccc(S(=O)(=O)O)c1
InChIKey: JQDOHPBYHUNZKC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.5, ALogP 3.7, HBA 6, HBD 2, PSA 97.06, QED 0.73
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: VKKNLOXVKZPRTP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): COc1ccc2c(C)cc(N3CCOCC3)nc2c1
InChIKey: VXDDKTYZGHBVBF-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 258.32, ALogP 2.39, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: ZVQUPVBPPQYRPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.54, ALogP 2.73, HBA 5, HBD 1, PSA 103.86, QED 0.67
Compound (SMILES): CCCC1Cc2nc(N3CCCCC3)c(C#N)cc2CO1
InChIKey: KRNAFDDKNWHFKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 3.18, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): CCc1nn2cc(C(=O)c3cc(C)ccc3O)cnc2c1-c1ccc(F)cc1
InChIKey: LYYLFDLQHLZBGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.4, ALogP 4.34, HBA 5, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): Cc1ccc(N(C(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1C
InChIKey: XBHMTXOASPZWQR-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 459.57, ALogP 2.57, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): COc1cccc(CSc2nc3n(n2)C(c2ccc(C(=O)O)cc2)C(C(=O)Nc2ccccc2)=C(C)N3)c1
InChIKey: OUQWCSNAASHQPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.61, ALogP 5.2, HBA 8, HBD 3, PSA 118.37, QED 0.27
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)c1
InChIKey: ZXONSZNBFHUADD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 420.49, ALogP 5.24, HBA 6, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1ccccc1-c1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C#N
InChIKey: JAICCECXMYCENQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 3.44, HBA 6, HBD 0, PSA 65.28, QED 0.69
Compound (SMILES): O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1cccc(Br)c1
InChIKey: NIGUVQJBUGVDHP-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 400.27, ALogP 5.09, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3c(Cl)cccc23)cc1OC
InChIKey: AXQAVRPPZSISNQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.92, ALogP 4.94, HBA 5, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)N1CCc2ccccc2C1
InChIKey: XROSLWBORUQKNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 3.08, HBA 2, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)c(C)c1
InChIKey: ICTHZTJSOYDBJL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.57, ALogP 5.31, HBA 5, HBD 2, PSA 76.02, QED 0.59
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3cc(OC)c(OC)cc3OC)c2C(=O)Nc2ccc(OCC)cc2)C1
InChIKey: BAMRJQHWMYAYMM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.68, ALogP 5.55, HBA 9, HBD 2, PSA 107.59, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1
InChIKey: BBHZHXWDVGMECT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 3.7, HBA 7, HBD 2, PSA 120.03, QED 0.44