lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2
InChIKey: PALXEUVWNGHGKV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 19953 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.24, ALogP 4.61, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCCO
InChIKey: JCNCQQQXPGUYDS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 1.21, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): Cc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2
InChIKey: DHFNUGQPYQDNMG-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.61, ALogP 8, HBA 1, HBD 0, PSA 0, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1C
InChIKey: GNLYHYOQIWNAHU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.46, ALogP 3.69, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc2ncsc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: IZVXXWLAUUFJFX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 365.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.64, ALogP 4.48, HBA 8, HBD 0, PSA 79.29, QED 0.37
Compound (SMILES): COc1ccc(C2c3c(ncn(CCCc4ccccc4)c3=N)Oc3ccc4ccccc4c32)cc1OC
InChIKey: OSTAEYXJCCTXJF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 24424.2 nM (pChEMBL 4.610000133514404)
Descriptors: MW 503.6, ALogP 6.45, HBA 6, HBD 1, PSA 69.36, QED 0.27
Compound (SMILES): O=S(=O)(/N=C(/Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIKey: DVFZYOKIVVCGIF-XUTLUUPISA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 387.91, ALogP 5.27, HBA 3, HBD 0, PSA 46.5, QED 0.35
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C
InChIKey: FUMDZMBSPVWEAQ-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 475.52, ALogP 3.86, HBA 10, HBD 1, PSA 125.77, QED 0.28
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc2c(c1)CCCC2
InChIKey: AWLOVTYSJPJICC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 2.4, HBA 5, HBD 0, PSA 69.15, QED 0.64
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: CXYRUNPLKGGUJF-RAFJPFSSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 1.334 nM (pChEMBL 8.880000114440918)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1cccs1
InChIKey: RXMRINCMBNJOTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.24, ALogP 3.87, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1
InChIKey: QOQUJAVJUYJFCZ-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 247.34, ALogP 3.9, HBA 3, HBD 0, PSA 29.52, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: MMJVXFZROYIISK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.53, ALogP 4.83, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(Br)cn1
InChIKey: AUNKEVOLCMQTEY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 9182 nM (pChEMBL 5.039999961853027)
Descriptors: MW 229.12, ALogP 2.69, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): COc1ccccc1OC(=O)c1sc2ccccc2c1Cl
InChIKey: JBYJQNJCJNRXIO-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 318.78, ALogP 4.78, HBA 4, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): CC1CCCCN1C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: OEZATFUFDPPLFD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 384.41, ALogP 1.56, HBA 7, HBD 0, PSA 123.89, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)o1
InChIKey: SIGVVSAXPKWCPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.48, ALogP 4.18, HBA 5, HBD 1, PSA 63.3, QED 0.72
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: QMRVKGWGWGFQRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.92, ALogP 3.44, HBA 6, HBD 3, PSA 109.1, QED 0.21
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(O)nc3ccccc3c21
InChIKey: YYEIWOVVAJAFOW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 431.45, ALogP 3.3, HBA 7, HBD 1, PSA 104.74, QED 0.39
Compound (SMILES): O=c1cc(N2CCNCC2)nc2sc(-c3cccc(-c4ccncc4)c3)nn12
InChIKey: XODIIGHHGQXHOE-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.47, ALogP 2.29, HBA 8, HBD 1, PSA 75.42, QED 0.58
Compound (SMILES): C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13C[C@H]4C[C@@H](C1)C[C@@H](C3)C4)C[C@@H]2C(=O)N1CCOCC1
InChIKey: DDNVEDLYIFPDBZ-JOXXFJAJSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 638.81, ALogP 5.25, HBA 5, HBD 2, PSA 107.88, QED 0.38
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4OC)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: QBEYDFXAPLCGKO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 6135.1 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.52, ALogP 5.81, HBA 6, HBD 1, PSA 69.36, QED 0.36
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc2n1C(=O)NCc1ccc(F)cc1
InChIKey: UDXCUFNNQWAYPY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 69304.8 nM (pChEMBL 4.159999847412109)
Descriptors: MW 498.56, ALogP 5.6, HBA 3, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: PHZXPVCTKCHBPN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1267.4 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.54, ALogP 4.15, HBA 6, HBD 0, PSA 66.4, QED 0.45
Compound (SMILES): O=C(c1cc(COc2ccccc2)on1)N1CCCC(CN2CCOCC2)C1
InChIKey: BFLPZFQSEIWJGZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.46, ALogP 2.44, HBA 6, HBD 0, PSA 68.04, QED 0.76
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1nccnc1N
InChIKey: MOXZNBFAXPKBBS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.32, ALogP 0.54, HBA 7, HBD 2, PSA 116.43, QED 0.75
Compound (SMILES): COCCn1nnnc1C(c1cc2c(C)cc(C)cc2nc1O)N1CCCCCC1
InChIKey: ZHYFNXXDIQDEIB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.52, ALogP 3.16, HBA 8, HBD 1, PSA 89.19, QED 0.67
Compound (SMILES): COCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C
InChIKey: CQTWKGNGEPZZCC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.46, ALogP 3.16, HBA 5, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: MUFVAKWYAHLGSJ-KQGICBIGSA-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 421.56, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIKey: NKSSDGLDLHUVEB-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 250.28, ALogP 2.11, HBA 6, HBD 0, PSA 57.38, QED 0.78
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: OXKXDYZBSSGIRV-FYYLOGMGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.79, ALogP 5.6, HBA 5, HBD 0, PSA 62.21, QED 0.43
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4Cl)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: JVBSLPAOZIJGPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 12241.1 nM (pChEMBL 4.909999847412109)
Descriptors: MW 465.94, ALogP 6.45, HBA 5, HBD 1, PSA 60.13, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCN(C)c2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: BHCSRZDAZDRTLR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2528.8 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.63, ALogP 4.81, HBA 6, HBD 0, PSA 66.4, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IPTPRRCWIJUTKS-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 352.5, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)cc1
InChIKey: NWVQDLPVWVSDPK-LDADJPATSA-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 348.47, ALogP 6.12, HBA 4, HBD 0, PSA 49.82, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: HLWXEWYVRUJQIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.38, ALogP 4.26, HBA 5, HBD 2, PSA 96.86, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1
InChIKey: QYIDDUGHLZKGER-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 343.42, ALogP 3.13, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1
InChIKey: QXZZWIBWMAJXAW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 504.62, ALogP 3.87, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): O=C(NCCc1ccc(F)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1cccs1
InChIKey: ICINZBOYCVLTLD-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 450.51, ALogP 2.47, HBA 6, HBD 2, PSA 105.48, QED 0.51
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1
InChIKey: HYNNBJYBGXKKIG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.53, ALogP 3.42, HBA 5, HBD 2, PSA 91.65, QED 0.57
Compound (SMILES): Cc1ccccc1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: ARKJTTYIUWCNMO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.9, ALogP 5.49, HBA 4, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): Cc1cccc(-c2nc(C)c(CCNC(=O)c3cccs3)s2)c1
InChIKey: KKCYZBAEJJQPJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.49, ALogP 4.46, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=S1(=O)C2CC3OC2(CC3c2ccc(F)cc2)CN1Cc1ccc(Cl)cc1
InChIKey: DZSBJQYROJIKMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.89, ALogP 3.71, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br
InChIKey: AHTIKTYAZWVOGR-QFIPXVFZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.37, ALogP 5.69, HBA 5, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): CCN(C(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cc(C)ccc1C
InChIKey: MQAAHJPIWPBXFA-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 363.46, ALogP 4.65, HBA 4, HBD 0, PSA 59.23, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2N)cc1Cl
InChIKey: XBOYTMGGJAPCTL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.84, ALogP 2.86, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccn(C)n2)c1
InChIKey: GVYCQFCFBMUKRQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1
InChIKey: KIHPNLAOMHNAIF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.55, ALogP 1.51, HBA 9, HBD 2, PSA 153.94, QED 0.19
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1
InChIKey: DBQSICZVZIUXHH-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 454.55, ALogP 2.47, HBA 7, HBD 1, PSA 95.48, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)[C@@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)O)[C@@H](CO)[C@@H]2O
InChIKey: AEAWUUSSBHHSNE-KUVYRUGBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.39, ALogP 0.42, HBA 9, HBD 7, PSA 177.14, QED 0.33
Compound (SMILES): Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: AJUTWKNLDJKLJI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.54, ALogP 5.18, HBA 4, HBD 1, PSA 62.4, QED 0.56
Compound (SMILES): O=C(NC(=O)c1ccccc1)C1=C(N2CCCC2)COC1=O
InChIKey: FDAAUOZBPUNOAI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.31, ALogP 0.85, HBA 5, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)OCc4ccco4)cc32)cc1
InChIKey: FPTFSVQTUYJOOZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 455.54, ALogP 6.26, HBA 5, HBD 0, PSA 59.75, QED 0.33
Compound (SMILES): CC1CN(C(S)=Nc2cccc(F)c2)CC(C)O1
InChIKey: GTFIVFQZCAURMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 2.85, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1ccccn1
InChIKey: AGGUVUDFCBJGRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 1.48, HBA 6, HBD 1, PSA 90.02, QED 0.77
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)C3CC12.Cl
InChIKey: CBHYYLPALVVVEY-XGJBFTRASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC
InChIKey: IVVPPRNCMHYVBG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.59, ALogP 2.98, HBA 6, HBD 1, PSA 105.25, QED 0.55
Compound (SMILES): O=S1(=O)CCOCCCN1Cc1ccccc1F
InChIKey: JMQPYMKIPDIUDA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 273.33, ALogP 1.38, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)cc4)n3)c2C)c1
InChIKey: DBMBCYXAYGUCDP-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 404.5, ALogP 4.22, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12)c1ccc(Br)o1
InChIKey: VBEIFEGGGCCTKS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.34, ALogP 5.14, HBA 5, HBD 1, PSA 78.93, QED 0.41
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: GBQOHTRRLSBCND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.91, ALogP 3.1, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ncnc2c1nc1n2CCCC1
InChIKey: AUNUOYQQHRCLAN-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 309.37, ALogP 2.78, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: PHELKFXNBRIBOK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.53, ALogP 1.34, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): CC1CCC(Nc2ncnc3onc(-c4ccc(F)cc4)c23)CC1
InChIKey: LFDRMVYUCLQLMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2cccc3c(=O)c4c([nH]c23)CCCC4)cc1
InChIKey: TTZOWSKPMLCSKV-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 348.4, ALogP 3.67, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1
InChIKey: MTFWHKOOUNQKBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.59, ALogP 4.64, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): CCCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: DIOITLFDVKVQJS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.45, ALogP 2.72, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(Cl)cc2C)c1C
InChIKey: YDBVGMLSYZRJDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.86, ALogP 4.34, HBA 3, HBD 2, PSA 71.19, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(Br)c2)cc1
InChIKey: YTYYWJOOCWVVKJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.37, ALogP 4.45, HBA 4, HBD 1, PSA 75.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(C)ccc21
InChIKey: SWUCFAKJTBXICP-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 397.47, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: VJJSCXKQTFPMRX-HNNXBMFYSA-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 275.35, ALogP 2.14, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: ROUXOLIBBLTPRH-HSZRJFAPSA-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 348.49, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(C)c1
InChIKey: VTSOKOSTBZAKGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.5, ALogP 2.48, HBA 5, HBD 3, PSA 115.13, QED 0.53
Compound (SMILES): C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1
InChIKey: OMUSGZPTVZFCLO-DNRBGDKYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 428.46, ALogP 4.9, HBA 3, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CC(C)[C@@H](C(=O)O)N(Cc1cccc(CN([C@H](C(=O)O)C(C)C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: BXPHEHKWKPUDGF-ROUUACIJSA-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 492.62, ALogP 1.43, HBA 6, HBD 2, PSA 149.36, QED 0.44
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: JUNFRSFJSYNDNS-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 552.34, ALogP 3.92, HBA 6, HBD 3, PSA 146.01, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3c4c(nc5ccc(Cl)cc35)CCCC4)CC2)cc1
InChIKey: ZLDNGVLQNBOOGY-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 482.05, ALogP 5.22, HBA 5, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: YDRMYMRYFDFMFW-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 427.46, ALogP 3.69, HBA 8, HBD 0, PSA 102.92, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NC(C)c2ccccc2)c1C
InChIKey: ZIBRCYBUXZPUMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.44, ALogP 3.62, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): Cl.O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1
InChIKey: KCEFVYIWOQSJCH-LMOVPXPDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.37, ALogP 2.02, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): CC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccc(F)cc3C)cc12
InChIKey: MXBHLTPJARRPHA-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 384.36, ALogP 3.26, HBA 6, HBD 1, PSA 98.5, QED 0.69
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCOCC3)cc21
InChIKey: QDJPSMJJGXOMJP-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 444.56, ALogP 4.78, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIKey: FNVLYRGPCZTWRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.83, ALogP 4.63, HBA 6, HBD 0, PSA 69.9, QED 0.51