lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: MQRZMQSDYCGHDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.45, ALogP 2.22, HBA 6, HBD 0, PSA 80.69, QED 0.5
Compound (SMILES): CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIKey: WMLCTGLPPRZKEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.51, ALogP 2.71, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1F
InChIKey: NIDULHMLERISFI-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 432.29, ALogP 5.49, HBA 4, HBD 2, PSA 50.72, QED 0.48
Compound (SMILES): Nn1c(Nc2ccccc2)nc2ccccc21
InChIKey: PBEIJMIMHTVPST-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.27, ALogP 2.49, HBA 4, HBD 2, PSA 55.87, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COC(=O)C3=NNC(=O)CC3)c2C)cc1
InChIKey: NCZPFCVTQOQENI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.41, ALogP 2.39, HBA 6, HBD 1, PSA 89.76, QED 0.65
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: LJBDYHJQDBRLNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.44, ALogP 2.17, HBA 7, HBD 0, PSA 102.22, QED 0.41
Compound (SMILES): N#Cc1cc(Sc2ccccn2)c([N+](=O)[O-])cc1C#N
InChIKey: DCQKOJCGMKFVRM-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 282.28, ALogP 2.88, HBA 6, HBD 0, PSA 103.61, QED 0.63
Compound (SMILES): NC(=O)C1CCCNC1
InChIKey: BVOCPVIXARZNQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 128.18, ALogP -0.53, HBA 2, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: OFUWISYAASIOSN-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 60580 nM (pChEMBL 4.21999979019165)
Descriptors: MW 464.52, ALogP 2.55, HBA 8, HBD 0, PSA 123.89, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cccc(COc2cc(Cl)ccc2Cl)c1
InChIKey: WTTRLOIGJMCHRO-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.31, ALogP 6.44, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: SWRXAXDEVFTGEB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.45, ALogP 3.6, HBA 5, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c(Br)c(=O)[nH]n12
InChIKey: QPEZDIGJFPQFOH-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 304.15, ALogP 2.76, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: JZLIRWOEBPNNEI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.58, ALogP 3.3, HBA 6, HBD 0, PSA 73.81, QED 0.72
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCC2
InChIKey: OLVFOFYIPMTXTH-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 430.52, ALogP 2.5, HBA 10, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): CCO[C@@H]1OC(C(=O)O)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIKey: WPQFRGANSMXDLW-BIENJYKASA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.45, ALogP 3.73, HBA 5, HBD 2, PSA 75.99, QED 0.78
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccccc1OC)C(C#N)=C(N)O2
InChIKey: KPJRRWCLHUKDJO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.36, ALogP 2.59, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIKey: XMABHOFNENDQOQ-ZHACJKMWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NCc1ccco1
InChIKey: BFQANTGWZCVHEO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 568.69, ALogP 2.9, HBA 13, HBD 2, PSA 130.77, QED 0.29
Compound (SMILES): CC(C)NC(=O)CCNC(=O)c1ccc(F)cc1
InChIKey: OKNPSYKALIWKHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.29, ALogP 1.47, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1C
InChIKey: ZIIFFSXJJBSJDV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.26, ALogP 2.98, HBA 5, HBD 0, PSA 72.21, QED 0.81
Compound (SMILES): CC(C)N1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIKey: PEWNJAGVBWDEKF-NIVQCIBKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.49, ALogP 4.57, HBA 4, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O
InChIKey: JOFOBYLZNGALIX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.53, ALogP 2.7, HBA 7, HBD 2, PSA 94.58, QED 0.49
Compound (SMILES): O=C1C=CC(=NNc2ccccc2)C=CC1=O
InChIKey: FANCAJKOSFUJAW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.24, ALogP 1.72, HBA 4, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): COc1ccc(C(=O)COc2ccccc2C#N)cc1
InChIKey: YTWLDSXEGKOPEF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.28, ALogP 2.83, HBA 4, HBD 0, PSA 59.32, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)o1
InChIKey: IBZCYWMGCBNKEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.47, ALogP 4.48, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: LXRVVDXAWWDYIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.57, ALogP 3.95, HBA 9, HBD 1, PSA 106.26, QED 0.34
Compound (SMILES): Clc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIKey: RBYKWIYTYCYFOG-UHFFFAOYSA-M
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 260.77, ALogP 3.89, HBA 1, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1
InChIKey: XGMCYKRHLKWXRB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.42, ALogP 5.1, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCC1CCOCC1
InChIKey: XZYPPXNXLYRWOX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 421.54, ALogP 2.59, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): N=C(NOC(=O)c1cccc(Br)c1)c1ccccc1
InChIKey: UDFFTDNEEOMUIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.16, ALogP 3.14, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CNC2CCCCC2)cc1
InChIKey: AZLIJBXIYNQDQZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.58, ALogP 5.45, HBA 4, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): Cc1cccc(C)c1OC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: QDIBROZJVKGXOA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.38, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)n1Cc1ccco1
InChIKey: YKDRYBGUQBXRAS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.45, ALogP 2.44, HBA 8, HBD 0, PSA 86.53, QED 0.6
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCC3(C)COC3)no2)c(Cl)c1
InChIKey: MDMNJDSUFKNQCT-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 366.8, ALogP 2.68, HBA 6, HBD 1, PSA 82.82, QED 0.81
Compound (SMILES): CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N
InChIKey: ROBPPIZXVRAKTK-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 296.31, ALogP 3, HBA 5, HBD 1, PSA 95.72, QED 0.94
Compound (SMILES): COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1O
InChIKey: QZQICDMSOGFHGN-XYOKQWHBSA-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 341.39, ALogP 4.03, HBA 5, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: MEPMXLSZJPXZAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.35, ALogP 1.91, HBA 6, HBD 3, PSA 134.31, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: RRFMQRSLXDVIBU-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 394.86, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: RIDZRZGVVQZGPD-XDHOZWIPSA-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 484.58, ALogP 4.06, HBA 5, HBD 0, PSA 83.47, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1
InChIKey: ZENCZLBDXHWVRN-HWKANZROSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.35, ALogP 2.66, HBA 4, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Cc1ccc2c(COC(=O)C3=COCCO3)cc(=O)oc2c1
InChIKey: ZJLQKDZOKLLZTC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.28, ALogP 2.03, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): FCCCOc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: OXXDZDANKONPNS-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 326.35, ALogP 4.69, HBA 3, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): CC(C)CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: VVRMAPMDASACLE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.53, ALogP 4.15, HBA 5, HBD 0, PSA 82.83, QED 0.42
Compound (SMILES): C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: JOGAZQIMKIEKFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 309.41, ALogP 4.53, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: KFKAEUKQQVPHHY-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 458.81, ALogP 4.26, HBA 8, HBD 1, PSA 99.37, QED 0.57
Compound (SMILES): CCOC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: ZGRKARDZFYUSJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.51, ALogP 4.09, HBA 6, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): Cn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2
InChIKey: CUYLZCZSFHOVEQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.31, ALogP 3.48, HBA 5, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): CCN(CCn1cccn1)C(=O)c1cc(COc2ccccc2SC)on1
InChIKey: FMGOPHWWUUXPSQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 3.33, HBA 7, HBD 0, PSA 73.39, QED 0.53
Compound (SMILES): COCCn1nnnc1SCC(=O)c1ccc(F)cc1
InChIKey: SLQLASNGYVBXJO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 1.43, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)n[nH]c1O
InChIKey: WGASOBUQZUNUIZ-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 329.32, ALogP 2.25, HBA 6, HBD 4, PSA 140.96, QED 0.43
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: ATCQUPCNWOZYRD-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 416.46, ALogP 2.68, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): COc1cccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)c1OC
InChIKey: VHCLARFHWMFPRB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.3, ALogP 4.52, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NN=C(S)NCCc2ccccc2)cc1
InChIKey: KGQKFLZHOAOMLY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.45, ALogP 1.91, HBA 5, HBD 3, PSA 113.7, QED 0.22
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1
InChIKey: NLHJENVWIWZJLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.9, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIKey: ONZQNLLPZSWGMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.41, ALogP 2.93, HBA 8, HBD 0, PSA 78.44, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C2=NN=C(NCC3CCCO3)SC2)cc1
InChIKey: RXUFKHRJDTWTLV-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 332.43, ALogP 2.22, HBA 6, HBD 2, PSA 75.08, QED 0.89
Compound (SMILES): CCCc1cc(=O)[nH]c(-n2nc3c(c2O)CCCC3)n1
InChIKey: NYVKPUSMCWUKIR-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 274.32, ALogP 1.49, HBA 5, HBD 2, PSA 83.8, QED 0.89
Compound (SMILES): O=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: OTZCEMSKZXEDEO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.98, ALogP 3.6, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(OCC4CCCO4)cc3)CC2)cc1
InChIKey: VEFKHNDREGYEHR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.22, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIKey: ZPWUWWJKUYZCKZ-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.35, ALogP 3.79, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ILJZPYKOBIVELE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.36, ALogP 5.05, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCc2ccccc21
InChIKey: YWOHSJHERWEGJE-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 332.2, ALogP 3.42, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1ccccc1C1(CC(=O)Nc2nccs2)CCOC(C(C)C)C1
InChIKey: WEAYXTHQDNTUMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.51, ALogP 4.25, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): c1ccn(-c2ncnc3sc4c(c23)CCCC4)c1
InChIKey: FIDOAVNGRAIJLK-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 255.35, ALogP 3.36, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c1
InChIKey: HCLPZRVPLUBQAI-GASCZTMLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.41, ALogP 3.12, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl
InChIKey: KLKYRRPAKBREKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.3, ALogP 3.04, HBA 6, HBD 1, PSA 102.43, QED 0.68
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)o1
InChIKey: QZZAZCCIYBRTIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.47, ALogP 1.17, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIKey: YGLXNWNMISTXHH-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 475.59, ALogP 4.39, HBA 6, HBD 0, PSA 64.01, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C2\Sc3ccccc3N2C)cc1
InChIKey: UQGDGKXDRXRBGM-BOPFTXTBSA-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 297.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)O)C(c1cc(Br)c(O)c(OC)c1)N(C)C2=O
InChIKey: GNWIGQNBLCWGST-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.28, ALogP 3.18, HBA 6, HBD 2, PSA 105.53, QED 0.7
Compound (SMILES): Cc1nc(Nc2cccc(O)c2)c2c3c(sc2n1)CCC3
InChIKey: LNGNFNARGCTACK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 3.94, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cnn(CC)c2C)CC1
InChIKey: XLNDQZZDIRJTEV-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 387.5, ALogP 3.74, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1
InChIKey: QBNISVODXBGGSZ-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 428.91, ALogP 3.37, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1
InChIKey: DELSFVHNXIQIPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.46, ALogP 4.55, HBA 6, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1
InChIKey: CTDRRYIPQMAFJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.58, ALogP 3.89, HBA 7, HBD 1, PSA 92.26, QED 0.32
Compound (SMILES): CCc1c(C)nc2c(C)cccc2c1SCCC#N
InChIKey: BLCJFMITZKDTAW-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 > 35899 nM (pChEMBL 4.445000171661377)
Descriptors: MW 270.4, ALogP 4.42, HBA 3, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): CC(=O)Oc1c(C)cc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: SJBCEYUECWKTOR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.19, ALogP 4.39, HBA 5, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1csnn1
InChIKey: LWMRUOXGUUPZOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.56, ALogP 3.9, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): O=Cc1ccc(-n2cncn2)cc1
InChIKey: TVEJNWMWDIXPAX-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 173.17, ALogP 1.08, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1
InChIKey: MJYSTWGKSWLQEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.56, ALogP 2.59, HBA 8, HBD 1, PSA 83.2, QED 0.51
Compound (SMILES): CCCN1C(=S)c2ccccc2C1c1ccccc1
InChIKey: LWKZVAJQVNSTMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.4, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: KRWNYOLUIKZHGB-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 360.4, ALogP 1.84, HBA 6, HBD 2, PSA 114.19, QED 0.69
Compound (SMILES): CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O
InChIKey: ZFNUAGJAWNNGRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.33, ALogP 2.19, HBA 3, HBD 2, PSA 82.27, QED 0.65
Compound (SMILES): CCCC(=O)C1=C(NC)CC(c2ccccc2)CC1=O
InChIKey: JHKRTUQMVHOIDZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.36, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1
InChIKey: DLSIJMOYWAWCSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.54, ALogP 1.47, HBA 7, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1ccnn1S(C)(=O)=O
InChIKey: FLZDGUKQMULAQL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.77, ALogP 2.48, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)Nc1nccs1
InChIKey: AQUBMHAFHOZWLP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.41, ALogP 2.84, HBA 8, HBD 1, PSA 90.14, QED 0.66
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)o1)c1ccccc1
InChIKey: FLDXRHWGYKFVCT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.43, ALogP 3.04, HBA 7, HBD 1, PSA 85.09, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC
InChIKey: VDGKSLSMNIPNLD-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 410.46, ALogP 3.29, HBA 9, HBD 0, PSA 92.27, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)cc1
InChIKey: ZCGXTTDTPYYDBT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.38, ALogP 5.31, HBA 4, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): Cc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccc4cccnc4c2-3)cc1.[Br-]
InChIKey: RNPPZAGTOGYHEM-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.39, ALogP 6.14, HBA 2, HBD 0, PSA 21.7, QED 0.29