lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1
InChIKey: LAFAKNJWRPPOFB-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 385.56, ALogP 2.05, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Nc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: LXJZOYYDUUUZLT-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 12813 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.89, ALogP 1.01, HBA 7, HBD 1, PSA 122.9, QED 0.69
Compound (SMILES): O=C1C=C(NCCN2CCOCC2)C(=O)c2cnccc21
InChIKey: IFCHWWWWIQRULP-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 287.32, ALogP 0.27, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1
InChIKey: YXIOVMIBWCDOTK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.39, ALogP 4.81, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1cccc(-c2cn3c(n2)SCC3)c1
InChIKey: SOIFQRRDSZSHIL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.33, ALogP 4.6, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: AYUXOHIOPIWDOF-XFXZXTDPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CCN1CCN(C(S)=NCCOC)CC1.O=C(O)C(=O)O
InChIKey: WRTJHLCUYCSIFD-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.36, ALogP 0.56, HBA 3, HBD 1, PSA 28.07, QED 0.33
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIKey: KXWIAEPCEYWGKL-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 397.79, ALogP 3.37, HBA 6, HBD 0, PSA 55.95, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1
InChIKey: FTOXJSMDKHMORW-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 410.45, ALogP 3.53, HBA 5, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): COc1cc(C2c3sc(O)nc3SC3C4CCC(C4)C23)ccc1O
InChIKey: KNUWZJNVRUBDEL-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 361.49, ALogP 4.22, HBA 6, HBD 2, PSA 62.58, QED 0.84
Compound (SMILES): NC(=NO)c1cccn1Cc1ccccc1[N+](=O)[O-]
InChIKey: BGJRMSFFQMWARR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.25, ALogP 1.54, HBA 5, HBD 2, PSA 106.68, QED 0.29
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cc3cccs3)n2)c1
InChIKey: QPFGJBCVHUUROR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 4.07, HBA 6, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: JKCGJJGKXRDZGM-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 493.54, ALogP 4.2, HBA 6, HBD 2, PSA 117.95, QED 0.4
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1
InChIKey: AKSFPXGBAAYXGQ-FNORWQNLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 497.96, ALogP 2.42, HBA 9, HBD 1, PSA 125.82, QED 0.44
Compound (SMILES): Cl.NCCc1nnc(SCc2c(F)cccc2Cl)o1
InChIKey: DIEZABFKJGFGST-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 287.75, ALogP 2.66, HBA 5, HBD 1, PSA 64.94, QED 0.86
Compound (SMILES): CC(C)(C)C1CCc2c(C(=O)NNC(=O)CCCC(=O)O)csc2C1
InChIKey: MUHLGECBCKHBKS-UHFFFAOYSA-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 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 366.48, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): Cc1ccccc1N=C(S)NC1CCN(Cc2ccccc2)CC1
InChIKey: FFYHDKJFVFQFSM-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 339.51, ALogP 4.17, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): Cc1nnsc1NC(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: XAAIVBDWZDVLQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.29, ALogP 3.61, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: CKMDKKKZLWVJSP-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 547.63, ALogP 4.03, HBA 6, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)n[nH]c2C1
InChIKey: ZCJMBJNZJMDJFE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.75, ALogP 3.89, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=C\c1ccccc1
InChIKey: MFOYMWQVCNNGAQ-FLIBITNWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.87, HBA 4, HBD 1, PSA 79.19, QED 0.65
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNc1ccccc1
InChIKey: RFBAOUTWWCCJEL-SSZFMOIBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.46, HBA 5, HBD 3, PSA 90.54, QED 0.32
Compound (SMILES): Cc1cccc(OC(=O)c2cc(-c3ccc(C)c(C)c3)on2)c1
InChIKey: NONPMNGFKQAAPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 4.49, HBA 4, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): COc1cccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1
InChIKey: YZNJDEFKEOAFGO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnn(CCc2ccccc2)c1N
InChIKey: NVFNACJXRYJOFN-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 351.41, ALogP 2.67, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3cccc(Cl)c3)ccc21
InChIKey: LTBKCURGBORUAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.09, ALogP 4.86, HBA 4, HBD 1, PSA 31.31, QED 0.35
Compound (SMILES): O=C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cc1
InChIKey: FALHLYSMFLFZIY-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 378.26, ALogP 3.67, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(=O)O[C@H]1C2=C(C(=O)[C@H]3O[C@@H]31)C1[C@H](C)O[C@H]2[C@@]23C(=O)[C@H]4O[C@@H]4[C@@H](O)C2=CO[C@H](C)[C@@H]13
InChIKey: OMLNAHCJDTZPMD-NNXOJAOKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.41, ALogP -0.4, HBA 9, HBD 1, PSA 124.19, QED 0.44
Compound (SMILES): COc1cc(OC)c2c(C)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: RUGOEWKUIVRDKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 542.63, ALogP 5.19, HBA 8, HBD 0, PSA 73.61, QED 0.28
Compound (SMILES): CCOc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: IPZPJAPWOZSAJZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 3.57, HBA 6, HBD 4, PSA 108.5, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCc2ccccc2C1
InChIKey: DBYCLOFOYRQWNH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.4, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5cccc(F)c5)C4)nnc(C)c3c2C)cc1
InChIKey: YRLMCBICUUQLSO-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 488.57, ALogP 4.11, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CCC(C)NCCCOc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIKey: LEHVQSPXIBNPBX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.31, ALogP 2.75, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIKey: XETFVSUSTZSHAE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.35, ALogP 1.33, HBA 7, HBD 1, PSA 86.11, QED 0.66
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)c1
InChIKey: QHUMAHSQCJRMCT-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 426.52, ALogP 5.12, HBA 5, HBD 1, PSA 76.88, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
InChIKey: DQFPPPOLFPQERU-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 17237 nM (pChEMBL 4.760000228881836)
Descriptors: MW 488.92, ALogP 3.83, HBA 8, HBD 1, PSA 120.89, QED 0.28
Compound (SMILES): Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Br
InChIKey: KDOOEZRRXACFFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.27, ALogP 3.19, HBA 4, HBD 1, PSA 47.28, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CSc2nccn2-c2ccccc2)c(OC)c1
InChIKey: WWBHQQRXYDQQKN-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 369.45, ALogP 3.62, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21
InChIKey: NHTPKHLYXONBHE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.35, ALogP 2.96, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIKey: MJJFHXRBLZMOIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.55, ALogP 4.3, HBA 5, HBD 1, PSA 81.7, QED 0.24
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1Cl
InChIKey: HFIBYGZVGQBMBN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 324.79, ALogP 3.04, HBA 4, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: ACNWFEJEHMZZTJ-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 423.88, ALogP 2.32, HBA 6, HBD 3, PSA 97.92, QED 0.5
Compound (SMILES): CSc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1
InChIKey: JDYFEXMADYRGOM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.47, ALogP 3.07, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): c1ccc(Sc2ncnc3ccccc23)cc1
InChIKey: BBMSQSLFLZTVRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.32, ALogP 3.78, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(O)c2)cc1O
InChIKey: DNVYQQSODDAZNM-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 2590.2 nM (pChEMBL 5.590000152587891)
Descriptors: MW 300.31, ALogP 2.68, HBA 4, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O
InChIKey: NVGFTTPEORRDPT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.38, ALogP 1.61, HBA 5, HBD 2, PSA 104.81, QED 0.87
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3cccnc3)cc1CO2
InChIKey: GGOIRFYZLYDSEN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.39, ALogP 4.26, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: HLKLMDNHTFDHQC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91097 nM (pChEMBL 4.039999961853027)
Descriptors: MW 281.25, ALogP 1.6, HBA 6, HBD 2, PSA 128.47, QED 0.65
Compound (SMILES): CCCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: JQFHVIXDOTUIRX-JJIBRWJFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.5, ALogP 5.55, HBA 4, HBD 1, PSA 79.2, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: BZZFAWKZNCXNJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.59, ALogP 4.9, HBA 4, HBD 2, PSA 95.16, QED 0.43
Compound (SMILES): c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccco2)cc1
InChIKey: ZFMMKRLTIWSQFR-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 326.36, ALogP 4.88, HBA 3, HBD 2, PSA 70.5, QED 0.5
Compound (SMILES): CN(C)/C=C(\C#N)C(N)=C(C#N)C#N
InChIKey: RERURPZPVDXIKF-SOFGYWHQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 187.21, ALogP 0.22, HBA 5, HBD 1, PSA 100.63, QED 0.49
Compound (SMILES): CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21
InChIKey: NYDHJNTXRCFZHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.36, ALogP 1.62, HBA 4, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: DBWGZYSSNMRHAF-MBPYSEENSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 519.4, ALogP 5.16, HBA 4, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: WLSPQZZXOKVRRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.41, ALogP 5.91, HBA 5, HBD 1, PSA 75.19, QED 0.38
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3c(OC)cccc3OC)C2)cc1
InChIKey: MUMGWKIRRWEZGP-OAHLLOKOSA-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 338.4, ALogP 4.24, HBA 4, HBD 0, PSA 44.76, QED 0.82
Compound (SMILES): CCCCNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: FZCOWZXKDSHHJB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.53, ALogP 4.39, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(O)nc2c1
InChIKey: LILPEJIQTKKVCJ-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 394.52, ALogP 3.96, HBA 7, HBD 1, PSA 79.96, QED 0.72
Compound (SMILES): SC1=NC2(CCCCC2)Nc2ccccc21
InChIKey: OAQXDLBZPHDYGX-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 232.35, ALogP 3.45, HBA 2, HBD 2, PSA 24.39, QED 0.66
Compound (SMILES): COc1cccc(C2=CC(c3ccccc3)n3ncnc3N2)c1
InChIKey: ZOJUPEDQWPNCGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 3.34, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: NJTVDSRJSONYRA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.54, ALogP 4.07, HBA 7, HBD 0, PSA 83.53, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
InChIKey: GTDVORMDEDMSEB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.34, ALogP 2.53, HBA 6, HBD 1, PSA 101.37, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)CSc2nc(C)c(C)c(O)n2)cc1
InChIKey: FSZHAPQTVUBAMS-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 376.44, ALogP 1.29, HBA 7, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1cccnc1
InChIKey: BXYRCDZUINXBPI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7510 nM (pChEMBL 5.124000072479248)
Descriptors: MW 370.41, ALogP 3.96, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIKey: LIESTRPWACVPAF-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 382.49, ALogP 2.81, HBA 6, HBD 1, PSA 93.2, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(C)CC1
InChIKey: NFUKGXQUJKCOSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.47, ALogP 1.55, HBA 7, HBD 2, PSA 96.13, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIKey: HCQQSEUFENMOFQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 650.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.39, ALogP 4.61, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): Cc1c2cccn2cc[n+]1C.[I-]
InChIKey: WODWSYMIKUIJID-UHFFFAOYSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 147.2, ALogP 1.07, HBA 1, HBD 0, PSA 8.29, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1
InChIKey: BJFCZVHEICBGCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.58, ALogP 2.95, HBA 8, HBD 0, PSA 93.45, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(-c2ncccn2)c([N+](=O)[O-])s1
InChIKey: JHHSYNZURGGRBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.21, ALogP 2.02, HBA 7, HBD 0, PSA 112.06, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(CC)SC(CC)C2=O)cc1
InChIKey: XBRHVHUXEUMBCH-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 392.48, ALogP 2.46, HBA 6, HBD 1, PSA 92.78, QED 0.57
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccco1
InChIKey: CRACRKHCZRZXBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.38, ALogP 4.3, HBA 5, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): CC(c1nccs1)N(C)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: APDKMWRQIPKGIP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67522 nM (pChEMBL 4.171000003814697)
Descriptors: MW 395.49, ALogP 3.75, HBA 6, HBD 1, PSA 87.91, QED 0.51
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCC1
InChIKey: QMNJNWCUBSWFCV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.17, ALogP 3.88, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2nc(-c3ccccc3)cc(O)n2n1
InChIKey: GKEJOTDIIHCMQA-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 361.36, ALogP 2.76, HBA 7, HBD 2, PSA 101.64, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(-c3nc(-c4ccncc4)no3)c2N)c1
InChIKey: GEBWTPOIFVORPC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.41, ALogP 2.23, HBA 9, HBD 2, PSA 137.64, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(NCc3cnc(C)cn3)c3ccccc3n2)c1
InChIKey: JPVLUPLFPPCVAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1ccccc1Nc1ccccc1
InChIKey: KZHFROICPFWBIN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 9465 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.36, ALogP 4.38, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CCCS(C)=NS(=O)(=O)c1ccc(C)cc1
InChIKey: DDRASJMBTGYRDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.4, ALogP 2.53, HBA 2, HBD 0, PSA 46.5, QED 0.83
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21
InChIKey: VZZRMQOYCQGPPW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.48, ALogP 3.03, HBA 8, HBD 0, PSA 80.93, QED 0.62
Compound (SMILES): CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O
InChIKey: PAUCTRRADXDUBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.33, ALogP 0.98, HBA 7, HBD 1, PSA 95.17, QED 0.37
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc([N+](=O)[O-])cc1
InChIKey: FMDVQDQLWKLXAB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 3.42, HBA 7, HBD 0, PSA 98.88, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1C
InChIKey: SURBKVOZUAZLPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.32, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COC(=O)Cn1c2ccc(C)cc2c2nc(C)sc21
InChIKey: WOGAUYCODZNOCP-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 274.35, ALogP 3.04, HBA 5, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)nc1
InChIKey: MXQOUXZQAKJDCN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)c2nccnc2CO)cc1
InChIKey: UIBKVMFOBMDYNQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.29, ALogP 1.62, HBA 5, HBD 2, PSA 84.34, QED 0.86
Compound (SMILES): CC1=Nc2cccc3cccc(c23)N1
InChIKey: HJXMORWPPSSVMF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.23, ALogP 3.32, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: AAUXPNLNHRPZSN-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 394.5, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: WYWVFHQWDDIXIR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.39, ALogP 5.34, HBA 6, HBD 1, PSA 98.77, QED 0.45
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIKey: OHHJNGLKVUGETM-VMPITWQZSA-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 274.39, ALogP 3.04, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1C
InChIKey: DPHXGGDUTMTFIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.53, ALogP 4.94, HBA 6, HBD 0, PSA 64.16, QED 0.43
Compound (SMILES): N#C/C(=C(/O)CCCl)c1ccccn1
InChIKey: QKPMXVGSIATGDH-NTMALXAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.65, ALogP 2.5, HBA 3, HBD 1, PSA 56.91, QED 0.47