lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(=O)n(C)c1=O
InChIKey: UDTQVVXNVIOXCF-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 419.87, ALogP 1.56, HBA 8, HBD 1, PSA 113.39, QED 0.58
Compound (SMILES): O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1cccc(Cl)c1
InChIKey: YNIJWSOZPHETTQ-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 336.78, ALogP 1.85, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1
InChIKey: NDDVMCCCTGYZGN-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 450.54, ALogP 3.38, HBA 6, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(=S)N1c1ccc(F)cc1
InChIKey: AOQVWXKPAKLJGI-GXDHUFHOSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.46, ALogP 3.63, HBA 6, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1
InChIKey: QPKZOCZGFLQFHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.48, ALogP 3.08, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CCSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12
InChIKey: TUTKATCJEVNJKG-IOAGGNQZSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 19990 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.44, ALogP 3.08, HBA 6, HBD 1, PSA 68.88, QED 0.67
Compound (SMILES): Cc1ccc2cccc(OCC(=O)N3CC(C)CC(C)C3)c2n1
InChIKey: SPTHPIRQSXVAKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.41, ALogP 3.43, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)CC(NC(N)=O)c2ccccc2Cl)CC1
InChIKey: UOJWIURZYXWTTP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.85, ALogP 3.13, HBA 2, HBD 3, PSA 84.22, QED 0.77
Compound (SMILES): COCCNC(=O)c1sc2ncccc2c1-n1c(C)ccc1C
InChIKey: WFXPOHQYOXCTKV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.43, ALogP 3.08, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: RNOWNUZZICMANU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.39, ALogP 2.53, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): COc1ccc(Cn2ccn(Cc3cccc(Cl)c3)c(=O)c2=O)cc1
InChIKey: SCBBGDHISFSXOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.81, ALogP 2.77, HBA 5, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HOONXSNWMNWGFZ-ZDUSSCGKSA-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 463.47, ALogP 1.02, HBA 8, HBD 3, PSA 149.13, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1SC1CCCCC1
InChIKey: UEZWYKZHXASYJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.35, ALogP 3.26, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(NCc3ccccn3)n3ncnc3n2)cc1
InChIKey: SZZCHCOMTCNFPO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.37, ALogP 2.81, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: APPVYPDZPRIUHF-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 334.78, ALogP 3.46, HBA 5, HBD 0, PSA 73.06, QED 0.73
Compound (SMILES): O=C(COC(=O)c1cccs1)NC1CCCCC1
InChIKey: PBZXYJNIIRCLQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.35, ALogP 2.35, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1OC
InChIKey: GJMUTVAJKJYHQT-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 301.3, ALogP 2.68, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)COc3ccccc3F)n(-c3ccccc3)n2)c1
InChIKey: URDXFFIOHSGFPU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 401.44, ALogP 5, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIKey: TWQHOZRAPORQEF-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.43, ALogP 3.19, HBA 7, HBD 1, PSA 106.88, QED 0.38
Compound (SMILES): COCCNC(=O)c1cnc2ccc(OC)cc2c1O
InChIKey: SPGOPHOGFCMYIW-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 276.29, ALogP 1.33, HBA 5, HBD 2, PSA 80.68, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O
InChIKey: VEHJIHYWMAYOQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 2.55, HBA 6, HBD 2, PSA 98.14, QED 0.7
Compound (SMILES): Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O
InChIKey: VGXBJKIGFZWIME-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 293.71, ALogP 0.99, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZTPYIISKLDEAS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.98, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): COCCNC(=O)CSc1nnc(O)n1CCc1ccccc1
InChIKey: NDYZGHOWILTCFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.42, ALogP 1.08, HBA 7, HBD 2, PSA 89.27, QED 0.53
Compound (SMILES): Cn1c(-c2ccc(C=O)s2)nc2ccccc21
InChIKey: KWTIMXKKCXQFCD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.3, ALogP 3.11, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1
InChIKey: XROLZSXQXLIELK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 4.14, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: JZDUSKPCVBDDMP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.5, ALogP 2.79, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): Cc1ccccc1CSCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: PPQBFGLPMYIRAT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.48, ALogP 5.53, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1cc(-c2ccccc2)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C
InChIKey: MFNDQEWABKXRHX-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.35, ALogP 1.86, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIKey: AGJQGLWPNMZRCX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.51, ALogP 3.73, HBA 8, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIKey: RZZMLQUIUHVURI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: HISRJZXLLJOFCB-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.43, ALogP 1.63, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1
InChIKey: YOWAHCGWLOXRNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1
InChIKey: QUQWRDHXMUZUNC-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 469.39, ALogP 3.96, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nn[nH]n1
InChIKey: MTBUOESFHRORQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1ccc(F)cc1
InChIKey: GZQQZMYWEQPQAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.84, ALogP 5.73, HBA 4, HBD 0, PSA 56.26, QED 0.31
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2)c2ccc(C)o2)cc1OC
InChIKey: DZKQXBCFMAHJOK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.82, ALogP 5.44, HBA 3, HBD 0, PSA 31.6, QED 0.62
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIKey: UFKWATXJRWSZTO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.26, ALogP 4.07, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChIKey: DENWJGKPZTWWGM-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 375.4, ALogP 1.92, HBA 5, HBD 1, PSA 82.85, QED 0.88
Compound (SMILES): CSc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)ccc1C
InChIKey: ZMUCDLNRFKEXBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.52, ALogP 3.73, HBA 7, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): CCCCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: FJDSKLLZOWFKRX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.56, ALogP 2.19, HBA 8, HBD 3, PSA 149.32, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(-c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c1
InChIKey: JVVOPCLNABTRSG-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 411.43, ALogP 5.71, HBA 5, HBD 1, PSA 55.11, QED 0.47
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: XDLKIOLISZKPSQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): COc1nc(C)nc2c1sc(=S)n2C
InChIKey: XENJZEYRDHAGQT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.31, ALogP 2.08, HBA 6, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CN1N=C2c3ccccc3CCC2C1c1ccc(F)cc1
InChIKey: AZAOLKIXRBAKQR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.35, ALogP 3.78, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CCc1cccc(CC)c1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1
InChIKey: BXRNNFRHQDMXKC-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 505.6, ALogP 2.41, HBA 11, HBD 1, PSA 130.69, QED 0.29
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: OPJRHTHOFZZQTJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 441.9, ALogP 4.01, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Cc1cc2nc(C)n3c4ccccc4nc3n2n1
InChIKey: MDOVTGYACZMLDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.27, ALogP 2.15, HBA 5, HBD 0, PSA 47.49, QED 0.47
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: RSHBOLUABUWMDR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.54, ALogP 3.77, HBA 6, HBD 2, PSA 108.72, QED 0.5
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(F)cc3)sc2n1
InChIKey: RQJGWRSDOVIJRV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.51, ALogP 3.47, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1
InChIKey: PBBRCYKMOTVGQW-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.95, ALogP 2.02, HBA 6, HBD 1, PSA 109.85, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccco1
InChIKey: JCXYWLZINRQWBM-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 380.47, ALogP 2.22, HBA 5, HBD 2, PSA 97.64, QED 0.7
Compound (SMILES): COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC
InChIKey: SWAQRPVESYNOQG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 4.79, HBA 6, HBD 1, PSA 56.25, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl
InChIKey: IXHHZWGXDQADMO-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 264.54, ALogP 3.82, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(-c2c(Sc3ccc(Br)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: YCEAPYIKYVSHBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.41, ALogP 7.17, HBA 4, HBD 0, PSA 41.52, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)cc1
InChIKey: XNZLEKHCMUAYQU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.48, ALogP 2.2, HBA 6, HBD 1, PSA 96.65, QED 0.69
Compound (SMILES): CCc1n[nH]c(SCc2ccc(Cl)cc2)n1
InChIKey: AGEYHEDEFXPWOE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.76, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C
InChIKey: WPMZPAJOIYHKGD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 298.36, ALogP 1.29, HBA 6, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-]
InChIKey: USUHRPAJSWNTRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.29, ALogP 0.97, HBA 5, HBD 0, PSA 71.06, QED 0.53
Compound (SMILES): Cc1nc2cc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)ccc2s1
InChIKey: GWRCDBAKDMWAFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.52, ALogP 5.06, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1
InChIKey: VLXHRLBSAJRACM-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 282.34, ALogP 2.34, HBA 4, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3scc(-c4ccc(OC)c(OC)c4)c3c(=O)o2)cc1
InChIKey: SCXYXXRLDKCPNR-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 395.44, ALogP 4.61, HBA 7, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1
InChIKey: HDKVXWHMOXHTQS-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 403.51, ALogP 4.59, HBA 7, HBD 1, PSA 101.26, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1
InChIKey: LBWDZOZVOIUJPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)NCCO2
InChIKey: VKWQSTIJYWQSAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 149.19, ALogP 1.8, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1
InChIKey: MGMYFQQEFNSJHT-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 448.5, ALogP 2.04, HBA 7, HBD 1, PSA 111.24, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: BVMMFAAJERBTHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.31, ALogP 1.73, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC(=O)OC1C=C[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: GODATXYKWYGJRN-RVSBZHOXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 510.63, ALogP 5.71, HBA 7, HBD 0, PSA 92.04, QED 0.29
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: OVLGWYCLMFOZST-HMAPJEAMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.68, ALogP 4.33, HBA 8, HBD 0, PSA 81.5, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WTWDHTMEWNWFHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.92, ALogP 3.47, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2
InChIKey: RMBQPYVKNLJLID-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 329.81, ALogP 3.34, HBA 5, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)c2c1.Cl
InChIKey: YQUDPYNVQSVGDA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.51, ALogP 3.55, HBA 4, HBD 3, PSA 88.67, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: RXGUNSHIFXGCAM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.89, ALogP 3.88, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): CCN1CCSc2ccc(C(=O)NC(C)c3ccccc3)cc21
InChIKey: FJSNPZHVXJHWHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.47, ALogP 4.11, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCn1c(/C=C/c2cc(Br)ccc2O)nc2ccccc2c1=O
InChIKey: KQAOKFBKVJSZRN-JXMROGBWSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 371.23, ALogP 4.05, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1
InChIKey: ULYSGYDBUUCTIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.55, ALogP 5.04, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): COc1cccc2c(C)c(C(=O)O)[nH]c12
InChIKey: SNDRJHVKDDIAPY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.21, ALogP 2.18, HBA 2, HBD 2, PSA 62.32, QED 0.79
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)c2ccccc21
InChIKey: VFYSVXJTMNXBBX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.89, ALogP 5.13, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(F)c2)c1)c1ccccc1
InChIKey: JIXAVKHNSWAKPX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1cccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
InChIKey: XHOYPAKCFYMKRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.34, ALogP 2.83, HBA 9, HBD 1, PSA 155.32, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1
InChIKey: CVWLYOZBDKKKGS-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 382.46, ALogP 3.1, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1CC2.O=C(O)C(=O)O
InChIKey: JLCDLYTZZKPZEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 4.25, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)C(C)(C)C)nn3CC(C)C
InChIKey: NVKPUIUQUNVJJH-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KXXFPDNKSPNSMV-KBPBESRZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.19, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CCNc1c([N+](=O)[O-])ncn1C
InChIKey: SEAFFHBOQTYLPC-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 170.17, ALogP 0.76, HBA 5, HBD 1, PSA 72.99, QED 0.54
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: PXOBDYINZVHICU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.25, ALogP 2.09, HBA 5, HBD 0, PSA 65.49, QED 0.62
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: LJAOIPHWHADPJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.52, ALogP 4.39, HBA 7, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12
InChIKey: WBTCERKLDKQMFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)Cc1ccccc1
InChIKey: UCABRXLQAYZZPZ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.58, ALogP 4.69, HBA 4, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
InChIKey: BNHBWNCPVUXJFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.36, ALogP 2.77, HBA 6, HBD 0, PSA 72.21, QED 0.62
Compound (SMILES): O=C1CC/[N+](=C\c2ccc(Cl)c(Cl)c2)[N-]1
InChIKey: LMPZWYJEHZUASK-MKMNVTDBSA-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 243.09, ALogP 2.64, HBA 1, HBD 0, PSA 34.18, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1OC
InChIKey: WIIFHHAHQYCEOW-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 395.43, ALogP 3.84, HBA 5, HBD 1, PSA 65.38, QED 0.71