lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1n[nH]c(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)c1C
InChIKey: DSUUIOOALMSYTH-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 395.55, ALogP 3.02, HBA 4, HBD 1, PSA 55.47, QED 0.86
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccc(Cl)cc1
InChIKey: CDDVFLGZHCTJKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.69, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1OC
InChIKey: FLXVLYWRPYHUMS-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 426.46, ALogP 2.84, HBA 10, HBD 1, PSA 116.67, QED 0.45
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)CSCC(=O)O
InChIKey: QHSVINDNNLTNEP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.35, ALogP 3, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Sc2nncc3ccccc23)cc1
InChIKey: JGAANBDSPAYCSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.35, ALogP 3.57, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: ISSOZLYJIYYQBF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 477.58, ALogP 2.82, HBA 7, HBD 1, PSA 97.41, QED 0.59
Compound (SMILES): O=C(c1ccco1)N(c1ccccn1)c1ccccn1
InChIKey: DHIMODLQCKKDCY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.27, ALogP 3.05, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cc(OCCCC(=O)NCc2cccs2)ccc1Cl
InChIKey: GWAXZDMCEYTQQU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.85, ALogP 4.19, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIKey: DDPYTCQTBNNOAN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.35, ALogP 1.28, HBA 6, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])N1CCCCCC1
InChIKey: OOZTTXWEFPZHEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.41, ALogP 3.15, HBA 5, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): Cc1cc2oc(=O)c3c(c2cc1OC(=O)c1ccco1)CCCC3
InChIKey: SELQTZKWLFMLCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.33, ALogP 3.79, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1
InChIKey: ULZRSQREYWUMAP-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1
InChIKey: LNSQPLPMXJHZCH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.34, ALogP 2.45, HBA 6, HBD 1, PSA 117.05, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nc(CN(Cc2c(C)nn(C)c2C)C2CC2)c(C)o1
InChIKey: UUIFWRRIYLZGPG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.49, ALogP 4.47, HBA 5, HBD 0, PSA 47.09, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2
InChIKey: BRSHWCMRRGNNPU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2cccc3c2n1CCS3
InChIKey: KXJQSEFOKRPJQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.85, ALogP 4.33, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC(C)C2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PTTIJCQFKXSLLL-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 463.6, ALogP 3.83, HBA 6, HBD 1, PSA 101.74, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(Sc2ccccc2)c2ccccc2)c1
InChIKey: HMAVFTKBPUTVDU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 379.48, ALogP 5.18, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCCC2
InChIKey: BIAIQUPQYKQSTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.48, ALogP 3.02, HBA 5, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(O)c4ncccc4c3)c2)CC1.O=C(O)C(F)(F)F
InChIKey: JUTJAXDLRNBWBK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11422 nM (pChEMBL 4.941999912261963)
Descriptors: MW 347.42, ALogP 3, HBA 4, HBD 1, PSA 56.67, QED 0.77
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: LUHLZUDWYUOSHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.27, ALogP 1.54, HBA 6, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
InChIKey: OVYZMTOCHPAMSK-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 383.42, ALogP 2.29, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): Cc1ccc(N(Cc2cc3cccc(C)c3nc2O)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: MAEGRJLFCPYHOS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.55, ALogP 5.26, HBA 4, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2C1
InChIKey: HFRIOQOCSNIJGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.47, ALogP 3.35, HBA 5, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1C(=O)OC
InChIKey: GTVHFTZVJZHCSG-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 3.58, HBA 4, HBD 1, PSA 63.57, QED 0.87
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c(OC)c1
InChIKey: PZBQTQBFIOUTNT-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 464.97, ALogP 4.24, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1cccc(OCCCC(=O)N2CCCc3ccccc32)c1C
InChIKey: RNUJXQFMJXYPKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C
InChIKey: BBPFUPPMQXPHHO-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.41, ALogP 1.81, HBA 6, HBD 2, PSA 113.22, QED 0.44
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccccc2C)cs1
InChIKey: JEPDSTZJDANDNU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12
InChIKey: HKJFGEXDSONTPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.34, ALogP 3.99, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: NPQWWZGTNNOJJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.54, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1cccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)c1
InChIKey: HHOVITMXNMCPRQ-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 368.41, ALogP 2.8, HBA 7, HBD 0, PSA 70.42, QED 0.52
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1
InChIKey: IAGWNQABJNPMRD-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 297.4, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: LGWUKNIWWMOUDC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 470.98, ALogP 3.18, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): Cc1cc(C)cc(OCc2cc(=O)n3cc(C)sc3n2)c1
InChIKey: NRPSKFPXOXJMEI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.38, ALogP 3.26, HBA 5, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1
InChIKey: RHCANUFDCKJCRQ-NTEUORMPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1
InChIKey: XFGWAKKIBBTYIB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 2.02, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): CC(Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1
InChIKey: UVKBUNFXHVKVGX-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 490.44, ALogP 5.88, HBA 7, HBD 1, PSA 72.7, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCC(n2c(C)nc3cccnc32)CC1
InChIKey: LRVPCSZWBVQHDK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.45, ALogP 3.4, HBA 6, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: BGGICLDHEUSDFV-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 297.38, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): COc1cc2c(C)nc(C)c(C#N)c2cc1OC.Cl
InChIKey: ACZRUKSGJNLTAG-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 242.28, ALogP 2.74, HBA 4, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: XLDRZXPTUCQBBH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 458.53, ALogP 3.2, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3OC)SC2)c1C
InChIKey: CSDGYASODCTXAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.48, ALogP 3.74, HBA 7, HBD 2, PSA 88.07, QED 0.76
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O
InChIKey: MTDNAJKLNBSOFO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.5, ALogP 4.76, HBA 5, HBD 1, PSA 84.58, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1
InChIKey: BZHVDOVKFPHFTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.42, ALogP 3.97, HBA 5, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@]21O
InChIKey: IPJBYSCSCXDDEE-XLDPMVHQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.34, ALogP 0.21, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): NC(=O)NC(c1ccccc1)c1cccc2ccccc12
InChIKey: VDZHVNYJRHKGQB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 3.6, HBA 1, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: SGKCLSIVSBBHCJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.31, ALogP 3.65, HBA 5, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: FWZOTNIGAMRXHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 2.42, HBA 5, HBD 1, PSA 48.05, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1
InChIKey: YYLWACQAJWPICG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54716 nM (pChEMBL 4.26200008392334)
Descriptors: MW 319.39, ALogP 1.56, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: XKJZTTNNVBYRFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.51, ALogP 4.29, HBA 5, HBD 2, PSA 92.89, QED 0.42
Compound (SMILES): O=c1cc2c(nn1Cc1cccc([N+](=O)[O-])c1)-c1ccccc1CC2
InChIKey: DLLBJZZYUKMQES-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.35, ALogP 2.97, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
InChIKey: URPKVELJRWKNQS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action - deactivation constant concentration response for ztz240, a potentiator of KCNQ2 potassium channels. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.)]
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1ccc(O)cc1
InChIKey: LWQIGAPFPHBXGY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.37, ALogP 2.25, HBA 4, HBD 4, PSA 82.95, QED 0.3
Compound (SMILES): O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2
InChIKey: NQJHFLUEOZCKTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.39, ALogP 2.14, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: JVCIKVPARMBNHY-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.5, ALogP 3.03, HBA 6, HBD 2, PSA 92.67, QED 0.51
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccc(C)cc1
InChIKey: ISOHVEZFLXIKDO-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 413.56, ALogP 4.9, HBA 2, HBD 2, PSA 40.62, QED 0.24
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1
InChIKey: JKZCBSHDYCWWMM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.66, ALogP 5.97, HBA 4, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: XAMGBFFCCXXQTJ-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 347.46, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cc(O)c(N)c(C)c1Cl.Cl
InChIKey: FQXYFSATLRRGRO-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 171.63, ALogP 2.24, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CC1=CC(C)C2C(=O)N(c3ccccc3)C(=O)C2C1
InChIKey: ALNZXRYEMSIDLM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)NCc1ccccn1
InChIKey: LFLOIJZOCLJOSS-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 306.82, ALogP 3.28, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc(-c2noc(-c3ccco3)n2)cc1OC
InChIKey: CYPIQGIKLKUTEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.26, ALogP 3.01, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccccc3c3nc(C)nn23)cc1
InChIKey: JQYYQLYCVSMJQX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.47, ALogP 3.3, HBA 6, HBD 1, PSA 72.18, QED 0.43
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: HNMYXQBCALLPKX-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIKey: GQIBSHCZUYAYLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.34, ALogP 2.31, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: DBFLSARYWRLPQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.44, ALogP 4.89, HBA 6, HBD 1, PSA 47.79, QED 0.56
Compound (SMILES): Cc1ccc(C)c(/C(=N\N=C(N)N)C2CC2)c1
InChIKey: HYZKCQQQYGSTHR-VBKFSLOCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.31, ALogP 1.69, HBA 2, HBD 2, PSA 76.76, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc2c1=O
InChIKey: YISLRSIFEGJCKN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.5, ALogP 4.64, HBA 6, HBD 0, PSA 96.9, QED 0.32
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1
InChIKey: LWTOBJGUZAYEAH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.46, ALogP 3.72, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CCn1c(=O)cc(N=C2NCC(C)CN2c2cccc(Cl)c2)n(C)c1=O
InChIKey: ZONQGLOEXJHIIG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.86, ALogP 1.95, HBA 5, HBD 1, PSA 71.63, QED 0.89
Compound (SMILES): CSCCC1C(C#N)=C(N)Oc2[nH]nc(-c3cccs3)c21
InChIKey: UICRWRPTIDKAPK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 318.43, ALogP 3.06, HBA 6, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: CYMYLWBGNOZJQD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.49, ALogP 3.2, HBA 5, HBD 2, PSA 96.86, QED 0.8
Compound (SMILES): CN(C)c1nccc(NCc2ccccc2)c1C#N
InChIKey: YJCNBLROEVIDMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.32, ALogP 2.63, HBA 4, HBD 1, PSA 51.95, QED 0.91
Compound (SMILES): CC(=O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccsc3)[nH]n2)cc1
InChIKey: KMMPMLDGIATRGZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.46, ALogP 3.88, HBA 7, HBD 2, PSA 76.46, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: NUWGPRZWMDWNRI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.27, ALogP 3.01, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)c1
InChIKey: DTAFGFVACXNQOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.86, HBA 6, HBD 1, PSA 85.99, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: IPZHIXOXKWVMGV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: CHNBGHLERXPZGX-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.79, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: YYHXIOWLHKLCJP-ZCYQVOJMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.55, ALogP 5.03, HBA 4, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C1C=C(NCc2ccco2)CC(c2ccc(Cl)cc2)C1
InChIKey: PDOWYENUHHYGFS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.77, ALogP 4.05, HBA 3, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC
InChIKey: MYZZQQNTRPYXRN-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 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: WPRYIQPZFHYWSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.39, ALogP 2.61, HBA 5, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BSXDCWHGQWANFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.58, ALogP 2.33, HBA 7, HBD 0, PSA 91.89, QED 0.5
Compound (SMILES): Oc1ccccc1N1CCN(C(S)=NCc2ccccc2)CC1
InChIKey: LJRJISMAHQCCFU-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 327.45, ALogP 3, HBA 3, HBD 2, PSA 39.07, QED 0.52
Compound (SMILES): Cc1ccn2cc(CCNC(=O)C3CCCCC3)nc2c1
InChIKey: CQNCBJDUMCYXAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.39, ALogP 2.88, HBA 3, HBD 1, PSA 46.4, QED 0.94
Compound (SMILES): O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21
InChIKey: NFJLHTYTEFGBPV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.25, ALogP 0.69, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)CSc1nc2ccccc2o1
InChIKey: KHPQJZPLPLWBNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 531.59, ALogP 3.53, HBA 7, HBD 4, PSA 142.43, QED 0.19