lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(N2CCN(C)CC2)cc1
InChIKey: KZAWBAONFXVOLN-NRDMVMEKSA-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 387.52, ALogP 1.72, HBA 6, HBD 1, PSA 56.25, QED 0.79
Compound (SMILES): CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c(O)n2n1
InChIKey: XEVOHUVLLWMJRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.39, ALogP 2.03, HBA 7, HBD 2, PSA 109.48, QED 0.72
Compound (SMILES): O=Cc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: MEASBTFUQUJCEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.22, ALogP 2.11, HBA 4, HBD 0, PSA 56.26, QED 0.46
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1C
InChIKey: BMKNOPYUDKXNBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.53, ALogP 2.4, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CSc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JOFUTZDYSFRUFM-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 285.43, ALogP 3.02, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1
InChIKey: CQUTWFIMAOEGFZ-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 401.54, ALogP 1.99, HBA 5, HBD 2, PSA 95.32, QED 0.75
Compound (SMILES): CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: FZUDMCVPYJONNA-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 346.48, ALogP 2.09, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): COc1cc(N2CCOCC2)ccc1C=C(C#N)C#N
InChIKey: AYYOQCGQOTWYQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 269.3, ALogP 1.96, HBA 5, HBD 0, PSA 69.28, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nnc1-c1cccs1
InChIKey: WJECSQJCJUUFHH-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 390.49, ALogP 3.23, HBA 8, HBD 1, PSA 90.02, QED 0.47
Compound (SMILES): Nc1nnc(CCc2ccccc2)s1
InChIKey: HSTFNSVDVOLQQH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 205.29, ALogP 1.91, HBA 4, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: ZYFUNXTYNIYYJI-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 271.34, ALogP 1.38, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(CCc1ccco1)NC(=O)Nc1cccc(F)c1
InChIKey: NUPIGJNDOAYXQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.31, ALogP 3.56, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): Cc1ncc(CN2CCC(CO)(CCc3ccccc3)CC2)s1
InChIKey: IWPCGTVNLUXHAJ-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 330.5, ALogP 3.66, HBA 4, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIKey: JPPZFMHAKTTZSB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.59, ALogP 4.25, HBA 9, HBD 1, PSA 131.25, QED 0.43
Compound (SMILES): Cc1cc(O)c(C(c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: DZEQQQBGKFPVML-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 490, ALogP 5.07, HBA 6, HBD 1, PSA 61.85, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccc5F)CC4)cc23)cc1OC
InChIKey: HCKDHNRMFWVVPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.57, ALogP 4.42, HBA 7, HBD 0, PSA 59.83, QED 0.42
Compound (SMILES): O=C(NC1CCSC1=O)c1ccc(Oc2ccc(F)cc2)nc1
InChIKey: LHBUNOORDNDGKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 2.77, HBA 5, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cccc1[N+](=O)[O-]
InChIKey: KRLRLLAUMXTMBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.4, ALogP 2.59, HBA 6, HBD 0, PSA 85.15, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
InChIKey: FEQAQKXPWHKXDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.59, ALogP 5.82, HBA 6, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1sccc1Br
InChIKey: QRGBIDQUYNECGM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.2, ALogP 3.17, HBA 4, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Br/C(=N\N=c1/nn[nH][nH]1)c1ccncc1
InChIKey: WSTGRRRGPJCORP-POHAHGRESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.08, ALogP 0.19, HBA 5, HBD 2, PSA 94.97, QED 0.6
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIKey: XVCMSMHFHAVUBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.62, ALogP 2.48, HBA 8, HBD 1, PSA 104.09, QED 0.59
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCc2ccccn2)cc1
InChIKey: LAMHBMMHCLQIKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.44, ALogP 4.49, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3cc(C(C)C)ccc3n2)cc1
InChIKey: ZEXRLRMGGZXFDL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.54, ALogP 6.27, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1
InChIKey: YLBTUCNNWQLTSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 1.68, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): Cc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4
InChIKey: SYTWYNKRIFMCMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.39, ALogP 2.17, HBA 7, HBD 0, PSA 69.38, QED 0.64
Compound (SMILES): COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(F)cc3)nnc12
InChIKey: HPXCQHVHCQEFFL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.53, ALogP 2.92, HBA 8, HBD 1, PSA 90.52, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2C3CCCC2CC(NC(C)=O)C3)cc1
InChIKey: UUVQKIBCVUNBEF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.45, ALogP 2.92, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(CC(=O)NC(C)c3ccccc3)C(=O)CC2)cc1
InChIKey: ULKWBDLLWJXAMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 3.2, HBA 3, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): CCn1ccnc1CN(C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIKey: VDPFGWDRSLAQKN-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 379.39, ALogP 3.53, HBA 6, HBD 0, PSA 59.98, QED 0.63
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)OCO4)nc2s1
InChIKey: NREXQNZWZTUOHG-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 373.39, ALogP 2.19, HBA 9, HBD 0, PSA 92.02, QED 0.63
Compound (SMILES): Cc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: GAXSOSQVOBYCKI-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 445.95, ALogP 6.02, HBA 6, HBD 0, PSA 73.31, QED 0.34
Compound (SMILES): COc1cc(C(C)=O)ccc1OC(=O)c1cc2cccc(OC)c2oc1=O
InChIKey: LNGPBVIQEREFMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.34, ALogP 3.23, HBA 7, HBD 0, PSA 92.04, QED 0.3
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C2CC2)[C@H]1CCCO
InChIKey: HMTZXNJOIMGSQW-XCGNWRKASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.49, ALogP 2.87, HBA 5, HBD 3, PSA 96.47, QED 0.6
Compound (SMILES): CCC(CO)NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: CQWMGTQGULDMMS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.49, ALogP 1.96, HBA 6, HBD 2, PSA 101.29, QED 0.66
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: JQTNPGCWKXTRTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1ccc(Cl)cc1C(=O)O
InChIKey: JGBZPKPCLDMFCI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 355.78, ALogP 4.21, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): COC(=O)c1cc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc(C(=O)OC)c1
InChIKey: KMKATZSSYWDSTR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.53, ALogP 1.64, HBA 8, HBD 2, PSA 147.76, QED 0.6
Compound (SMILES): CC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1
InChIKey: FNJAPGWTSONLMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.86, ALogP 4.5, HBA 5, HBD 1, PSA 75.44, QED 0.7
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIKey: WDNBAIVCBMDRDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.69, ALogP 5.07, HBA 8, HBD 0, PSA 69.7, QED 0.25
Compound (SMILES): CC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: CYCMCGJPKRYQDF-KPPCOUORSA-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 400.52, ALogP 5.32, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZVAUUMBDAONFRZ-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 332.43, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIKey: NKJDSDHWYGFIPC-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 499.62, ALogP 4.01, HBA 7, HBD 1, PSA 97.94, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: AKPILHYUXCNMPO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.4, ALogP 3.9, HBA 4, HBD 3, PSA 104.73, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c3ccccc3[s+]([O-])c2c1
InChIKey: BBSNLPXHXFJCJE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.26, ALogP 3.63, HBA 3, HBD 0, PSA 66.2, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1-c1nc2ncccc2o1
InChIKey: ZFRPXZSATDEAOK-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 473.49, ALogP 6.22, HBA 6, HBD 1, PSA 98.23, QED 0.31
Compound (SMILES): CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c1ccccc1
InChIKey: AUSQFGIOJWIZPY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.79, ALogP 4.79, HBA 3, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): CC(C(=O)Nc1cccnc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: FUFFUWWYBZPBKF-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 311.34, ALogP 1.22, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1
InChIKey: DGNWMMBIQMQHLG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.53, ALogP 3.3, HBA 9, HBD 1, PSA 145.57, QED 0.29
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C(C)CCC3
InChIKey: SXSIUOYSRURVAN-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 400.53, ALogP 4.15, HBA 7, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2N)cc1
InChIKey: SFJFZHXIEZODKZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.29, ALogP 2.45, HBA 4, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)cc2)c1
InChIKey: NJTYAYAQWFZYLS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.58, ALogP 3.66, HBA 7, HBD 0, PSA 71.97, QED 0.5
Compound (SMILES): Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
InChIKey: JLGKQTAYUIMGRK-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.78, ALogP 7.02, HBA 4, HBD 0, PSA 27.05, QED 0.32
Compound (SMILES): CCC(=O)N1C2=C(c3ccccc3[C@@H]1CC(=O)Nc1ccc3ccccc3c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H](C)C2
InChIKey: KRMLVHCUFAPLAB-WAJWVGHHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 583.69, ALogP 6.72, HBA 4, HBD 1, PSA 86.79, QED 0.26
Compound (SMILES): COc1ccc(-c2noc(CSc3nc4ccccc4[nH]3)n2)cc1
InChIKey: LKATYXBPBJNJJE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.39, ALogP 3.91, HBA 6, HBD 1, PSA 76.83, QED 0.56
Compound (SMILES): O=C1CNC(=O)/C1=C/c1ccccc1
InChIKey: AFLUKFHAMSVDQP-RMKNXTFCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 187.2, ALogP 0.77, HBA 2, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): CC(c1ccccc1F)n1cc(C(=O)NCc2ccncc2)nn1
InChIKey: AHCPUFSDLGPMEN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.35, ALogP 2.35, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1ccccc1
InChIKey: NFQLTXKCJSBMTQ-XDJHFCHBSA-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 349.43, ALogP 3.26, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: YMYTWVSLKXKHAA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.47, ALogP 3.41, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): c1ccc(C(c2ccccc2)c2noc(CN3CCN(C4CCCC4)CC3)n2)cc1
InChIKey: HEXFZVANWOGHHI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.54, ALogP 4.31, HBA 5, HBD 0, PSA 45.4, QED 0.61
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc(Cl)cc2C)c1C
InChIKey: SXXUVLGWOYBNHH-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 379.84, ALogP 3.04, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): N#CCCN(CCC#N)c1nncs1
InChIKey: OAJRZDWBQAYYQF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.26, ALogP 1.17, HBA 6, HBD 0, PSA 76.6, QED 0.72
Compound (SMILES): Cc1ccnc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n1
InChIKey: LGOMRVYWLMEZKI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.3, ALogP 1.67, HBA 6, HBD 0, PSA 103.06, QED 0.48
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1
InChIKey: UGRJILJTHMVLQS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.56, ALogP 3.09, HBA 6, HBD 1, PSA 103.16, QED 0.71
Compound (SMILES): COc1ccc(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccccc23)cc1OC
InChIKey: QFMWIIYABYWUKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.49, ALogP 5.64, HBA 7, HBD 1, PSA 73.57, QED 0.32
Compound (SMILES): Cc1c(O)c(S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1
InChIKey: FKUMMDDEDWLWLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.49, ALogP 4.35, HBA 5, HBD 1, PSA 76.37, QED 0.54
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C
InChIKey: KXTDLEQQRNRGBJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 426.56, ALogP 2.99, HBA 6, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): Cc1cc2nc(CS)[nH]c2cc1C
InChIKey: PXPXXPJORACKKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192.29, ALogP 2.61, HBA 2, HBD 2, PSA 28.68, QED 0.67
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: AQJMIPJCUWITQP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.31, ALogP 2.06, HBA 5, HBD 2, PSA 118.77, QED 0.48
Compound (SMILES): CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)s1
InChIKey: CKELAGJMAWSHKC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.54, ALogP 4, HBA 9, HBD 1, PSA 114.8, QED 0.5
Compound (SMILES): CC(CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIKey: UVKLEFPYGWITTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.31, ALogP 1.43, HBA 8, HBD 2, PSA 94.08, QED 0.61
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3cccs3)cs2)c1
InChIKey: GIMILDAUTYUWIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 4.63, HBA 6, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ASAAZPHXKCORGG-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 414.48, ALogP 3.11, HBA 5, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1
InChIKey: UDTPKLWVQRFEBN-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 463.62, ALogP 5.06, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): C/C(Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: WTKCUONKTJEZDR-XDJHFCHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.48, ALogP 2.45, HBA 7, HBD 2, PSA 105.44, QED 0.46
Compound (SMILES): CCC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
InChIKey: SEGQPQNAZQGBCF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 2.6, HBA 5, HBD 1, PSA 77.1, QED 0.9
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: YRPHEWXWDWKTSL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.81, ALogP 3.89, HBA 4, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1
InChIKey: SQNIJJDODBTUPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 548.49, ALogP 5.91, HBA 6, HBD 1, PSA 80.76, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: INOXQVHSHNCMCB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.27, ALogP 3.6, HBA 5, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): Cc1ccc(O)c2c1C1C=CCC1C(C(=O)O)N2
InChIKey: RINMPOOTTDUKKJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.24, HBA 3, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): OC(Cc1ccccc1)(Cc1ccccc1)c1ccccc1
InChIKey: LPKALOWBSKZKPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 4.36, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC(C)CC)c2=O)CCCCC4)cc1
InChIKey: JVSRAUJWPXHYMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.61, ALogP 3.8, HBA 7, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1
InChIKey: LSRCNJCFUYNBMB-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 412.53, ALogP 5.24, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cccs2)Cc2ccccc21
InChIKey: YHECXULPVMYYFC-PKNBQFBNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.3, ALogP 3.57, HBA 2, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)Cc2nn[nH]n2)cc1OCC
InChIKey: OBODKNFPJUZOIA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.37, ALogP 0.9, HBA 6, HBD 2, PSA 102.02, QED 0.71
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: DUHBPZCZXDNWHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.37, ALogP 4.32, HBA 5, HBD 1, PSA 85.34, QED 0.55
Compound (SMILES): CCCN(CCC)c1[nH]cnc2ncnc1-2
InChIKey: ZUASHJRECBALLE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 219.29, ALogP 1.93, HBA 4, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC
InChIKey: TXTCCHCWUICWST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 4.04, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: NWJRPHSCXCJKQB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.69, ALogP 2.57, HBA 4, HBD 1, PSA 85.13, QED 0.69