lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(O)n3)c2C)cc1
InChIKey: GGIHBWIFOBNXSB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.52, ALogP 3.41, HBA 8, HBD 2, PSA 103.26, QED 0.33
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: MRZTTZQUNUIFOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.41, ALogP 4.38, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1
InChIKey: OJRXDGGVIIHVPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.49, ALogP 3.22, HBA 5, HBD 0, PSA 68.31, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1
InChIKey: FMKKPJVHKGIQDZ-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 340.41, ALogP 2.9, HBA 5, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): COCC(=O)NC(C)c1nc2ccccc2[nH]1
InChIKey: PJVYEPKTCPHMAN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.27, ALogP 1.39, HBA 3, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): CC(=O)c1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: CLNANKAWRUPPBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.5, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIKey: ASIHNZDOPLJBGC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.28, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1
InChIKey: KRGZLBXEQXWUDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.57, ALogP 5.32, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIKey: MNUHDRSCIAYZCR-AATRIKPKSA-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 299.35, ALogP 0.71, HBA 4, HBD 2, PSA 94.91, QED 0.75
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: QKHWFSCUXBGECX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.53, ALogP 3.52, HBA 8, HBD 1, PSA 89.25, QED 0.48
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)no1
InChIKey: ARWFLPHYCVVXEC-KPKJPENVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.52, ALogP 3.31, HBA 6, HBD 3, PSA 113.33, QED 0.4
Compound (SMILES): O=C(O)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: LTHZCMUIXGRIOH-PKOBYXMFSA-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 340.38, ALogP 3.19, HBA 4, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2F)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: MJPKYHKVEGQMBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.41, ALogP 3.05, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN(C(=O)c1c(Cl)cnn1C)C12CC3CC(CC(C3)C1)C2
InChIKey: FBNNSAWHAGGPSN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.82, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)cc1Cl
InChIKey: JGLLANICNBBEBK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.86, ALogP 3.63, HBA 6, HBD 1, PSA 85.57, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: UMRJQEGTTRHTAG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.41, ALogP 2.48, HBA 7, HBD 1, PSA 81.41, QED 0.72
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: QPMHHINESWEYPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 1.82, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2C)cc1C
InChIKey: UTHNFHSSGMLTGI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.28, ALogP 3.46, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CN(CCc1ccccn1)Cc1ccc(Cl)cc1
InChIKey: SQHWKRORNZPNBZ-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 260.77, ALogP 3.41, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1
InChIKey: MDIUHSXLUNWCLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.56, ALogP 5.08, HBA 7, HBD 1, PSA 84.84, QED 0.42
Compound (SMILES): COc1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: SFZWMWRNAXUVMW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.73, ALogP 3.69, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCc1cccnc1)C(=O)CO2
InChIKey: BCRPIOUPTHWVLH-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 339.4, ALogP 2.21, HBA 4, HBD 1, PSA 71.53, QED 0.88
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccccc2)CC1
InChIKey: QYLLWDLMUYVECA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.47, ALogP 3.26, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): CCC(=O)Nc1nnc(CSCc2ccccc2)s1
InChIKey: RPHYRGNAXIBRCD-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 293.42, ALogP 3.32, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CNCc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: GXATYTAAZYUIDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.33, ALogP 2.99, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: HFOOFKXHVYPHNK-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 346.34, ALogP 1.53, HBA 7, HBD 0, PSA 95.97, QED 0.55
Compound (SMILES): Nc1ccc(Nc2cc(O)c3ncccc3c2)cc1
InChIKey: VHAPIUIPTLNCQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.27, HBA 4, HBD 3, PSA 71.17, QED 0.61
Compound (SMILES): CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1
InChIKey: YRSTXJCTVLSXPU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 385.4, ALogP 4.25, HBA 5, HBD 1, PSA 83.6, QED 0.57
Compound (SMILES): Cc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)cc1
InChIKey: VOKIGYWNBZPHBS-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 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 335.45, ALogP 4.74, HBA 3, HBD 0, PSA 39.07, QED 0.59
Compound (SMILES): O=S(=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.[Na+]
InChIKey: PQYYIQJGKUGBAV-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.45, ALogP 4.29, HBA 4, HBD 1, PSA 69.97, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: UUVUVHUGNIAKMM-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 406.51, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CCCCNC(=O)c1cccc(C(=O)NCCCC)c1
InChIKey: UEUJQJBBZXOQII-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.38, ALogP 2.75, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: WPHMGDPCQXPZTN-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 427.49, ALogP 4.51, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cnc2ccccc2c1
InChIKey: ZWVCDQBUJRPLSH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.3, ALogP 2.29, HBA 6, HBD 1, PSA 102.95, QED 0.59
Compound (SMILES): CCN(C(=O)Cc1cccs1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: SSDASBFLOJLMTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.53, ALogP 3.89, HBA 8, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): Cc1sc(NC(=O)CSc2nc(O)cc(O)n2)nc1-c1ccccc1
InChIKey: JZOMNGVGOXQEAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.45, ALogP 3.05, HBA 8, HBD 3, PSA 108.23, QED 0.47
Compound (SMILES): CC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C
InChIKey: HYMJWCGWVHFGAH-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 265.32, ALogP 3.22, HBA 4, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)C(C)Sc2nnc3cc(C)c4ccccc4n23)cc1
InChIKey: NIOCQTYBMNIPLG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 4.71, HBA 6, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccoc1
InChIKey: SGWSACQEQBEJCG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.28, ALogP 1.42, HBA 3, HBD 2, PSA 79.54, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1
InChIKey: PZVAKNPWAOKJAU-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 273.36, ALogP 3.96, HBA 4, HBD 0, PSA 35.26, QED 0.78
Compound (SMILES): CCCCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1
InChIKey: UMCNJIUBQBUBJQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.51, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c2ccccc2O1
InChIKey: GTTKTLVTFCJVGC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.58, ALogP 3.98, HBA 4, HBD 0, PSA 56.33, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccccc3O)CC2)ccc1OCC(=O)N1CCOCC1
InChIKey: OKEJNXXIPOETAP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.51, ALogP 1.6, HBA 7, HBD 1, PSA 91.78, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
InChIKey: VXMHGSGWFNBTCV-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 449.94, ALogP 3.2, HBA 6, HBD 0, PSA 63.37, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: WIHYYYHPUSRXRL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.76, ALogP 3.98, HBA 6, HBD 1, PSA 82.82, QED 0.75
Compound (SMILES): CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: SZONRYVFSAMTBE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.28, ALogP 1.01, HBA 4, HBD 2, PSA 71.33, QED 0.84
Compound (SMILES): CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)N1CCOCC1
InChIKey: UDFDAAVLLCLNEY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.51, ALogP 2.94, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1cc(C)n(CCOc2nonc2N)n1
InChIKey: VZQXPVJEADPFAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.24, ALogP 0.54, HBA 7, HBD 1, PSA 91.99, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2
InChIKey: CECGSVVPTWTPAP-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 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.31, ALogP 2.5, HBA 4, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): COc1ccccc1OCc1nc2ccccc2[nH]1
InChIKey: MWKOUPJMMYDGLH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2cccc3cccnc23)C1
InChIKey: WDDVWIHBAFGUEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 0.7, HBA 5, HBD 1, PSA 93.2, QED 0.9
Compound (SMILES): COc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)cc1OC
InChIKey: WTLQYVNZNOFSGL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.97, ALogP 3.67, HBA 9, HBD 1, PSA 115.49, QED 0.42
Compound (SMILES): CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIKey: BXDDVYBSQKEXPB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.39, ALogP 4.56, HBA 7, HBD 4, PSA 150.48, QED 0.25
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCCC3)cc1
InChIKey: WOYFHXPZURVRSF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.52, ALogP 5.18, HBA 6, HBD 2, PSA 80.57, QED 0.53
Compound (SMILES): CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIKey: VTVDMGLTCQIOLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.42, ALogP 4.43, HBA 4, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)cc1
InChIKey: QVTGEHVTYPZGDS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.47, ALogP 3.95, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1
InChIKey: IGDSSVASLPFMGC-CMDGGOBGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 2.85, HBA 5, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12
InChIKey: GFZUGEFYUYMZAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.26, ALogP 2.73, HBA 4, HBD 1, PSA 59.29, QED 0.88
Compound (SMILES): Cc1ccc(CSCC(=O)NCc2cccs2)cc1
InChIKey: VQYVGVGRQPQUFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.44, ALogP 3.61, HBA 3, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(C)(=O)=O
InChIKey: NLBNSFBLGVRCSG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.81, ALogP 3.41, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC1CN(C(=O)c2cccc(COc3ccccc3Cl)c2)CC(C)O1
InChIKey: PNPVKLYBTXEAOU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.85, ALogP 4.17, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CCOc1ccccc1OCC(=O)NN=C(S)NC1CCCCC1
InChIKey: BGYLITKFRZYCMQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.47, ALogP 2.7, HBA 4, HBD 3, PSA 71.95, QED 0.31
Compound (SMILES): N#Cc1c(NC(=O)C(F)(F)F)sc2c3c(=O)c4ccccc4c(=O)c=3oc3ccccc3c12
InChIKey: YVHLTFVHTRFJQO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.4, ALogP 4.62, HBA 6, HBD 1, PSA 100.17, QED 0.39
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2ccccn2)cc1Cl
InChIKey: LKKJEDHIUOMVHI-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 304.8, ALogP 3.82, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1
InChIKey: SZINKNJBXBJDMZ-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 335.38, ALogP 2.15, HBA 5, HBD 1, PSA 85.61, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cn1
InChIKey: ZGMYXIGTYUMVLR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.68, ALogP 3.52, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)n1C
InChIKey: VHILZAPMAFFGCD-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 255.73, ALogP 2.43, HBA 5, HBD 1, PSA 39.94, QED 0.84
Compound (SMILES): CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: KGUKECLCMQOJKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): Cc1ccccc1Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: ILNIQQWSOUILEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.3, ALogP 2.84, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CN(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1
InChIKey: ZJWTUJLJAZUIGQ-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 420.49, ALogP 1.45, HBA 6, HBD 0, PSA 93.22, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc(Br)cn1
InChIKey: YQLUTFOWIIIASF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.19, ALogP 3.81, HBA 3, HBD 2, PSA 63.25, QED 0.9
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: OEKPRBMHQAEAGG-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.36, ALogP 1.96, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: BRBNNTPMPPOLCQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.84, ALogP 4.94, HBA 4, HBD 1, PSA 71.26, QED 0.68
Compound (SMILES): CCCCSCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccc(C)c2)oc1C
InChIKey: HJVGNHAPNKZIQC-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 422.62, ALogP 4.25, HBA 5, HBD 1, PSA 78.19, QED 0.41
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: HJGGLTFOMJMILR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.42, ALogP 5.53, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): COc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
InChIKey: PYLRUKMOTHSAKX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.85, ALogP 1.35, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): Cn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c2ccccc21
InChIKey: FQLOXDOJQIYYTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.33, ALogP 3.2, HBA 3, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1
InChIKey: WEQAYVWKMWHEJO-NSHDSACASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.74, ALogP 1.62, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(Br)o1
InChIKey: WEKYVNZJKJRZGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.21, ALogP 3.74, HBA 3, HBD 1, PSA 47.17, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O)C1CCCCC1
InChIKey: QAHPFZIGARZZIF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 4.58, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: BTXXRLKNENYEPI-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 300.27, ALogP 2.25, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): CCOc1cccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc12
InChIKey: JIURUTVNHCLKEW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 320.35, ALogP 3.81, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: ZRMUHRWNDDQVEX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C(=N\Nc1ccccn1)\c1cccnc1
InChIKey: ZMTRKIYGCKYPTF-ZROIWOOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.23, ALogP 1.92, HBA 4, HBD 1, PSA 50.17, QED 0.61
Compound (SMILES): O=C1NC2(CCCCCC2)Oc2ccccc21
InChIKey: FHEGZMBTBNTEFE-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 231.29, ALogP 2.86, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)sc2c1
InChIKey: KLBFFYQBBMTSGC-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 495.6, ALogP 2.41, HBA 8, HBD 2, PSA 131.53, QED 0.51
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1cccnc1
InChIKey: DKZUEYHWYOTTFY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.72, ALogP 2.71, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C1NCC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIKey: JMIDETFMZFEBIU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 2.65, HBA 3, HBD 3, PSA 53.16, QED 0.75
Compound (SMILES): Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: XYRQBFYADAIKQV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.03, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C=O)c(C)n(Cc2ccc(C)cc2)c1C
InChIKey: PBJPIDNCFAPQBL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 0, PSA 48.3, QED 0.63