lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1
InChIKey: FEVUYPDYBLXQOV-XJOGIMSCSA-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 479.03, ALogP 6.21, HBA 4, HBD 0, PSA 41.91, QED 0.32
Compound (SMILES): O=C(CC1NC(=S)NC1=O)c1ccc(Cl)cc1
InChIKey: UQFTZWMIYMLCER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.73, ALogP 1.29, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1
InChIKey: OXRLHJQBAYBLPI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 3.98, HBA 6, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JWSRJFBZZLXWFB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.44, ALogP 3.4, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): CN(C)C(=O)Oc1c(Cl)cc(Cl)c2ccccc12
InChIKey: MXEPJJIJIOQZPZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.14, ALogP 4.21, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc(OC)ccc32)c1
InChIKey: FGCZGZXYPNEHKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 506.94, ALogP 4.55, HBA 7, HBD 1, PSA 95.86, QED 0.35
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1
InChIKey: WGBNXTQCGASEJM-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 482.6, ALogP -0.09, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): Cc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1
InChIKey: VFLQKCDHKJKXAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.4, ALogP 4.97, HBA 3, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): CN(C)C(S)=NCc1ccccc1
InChIKey: XZGRYNLIECOIAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.3, ALogP 2.03, HBA 1, HBD 1, PSA 15.6, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)/C(=C3/C=CC=CN3C)SC2=S)cc1
InChIKey: WCHDXDTWIMWNRL-BUHFOSPRSA-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 330.43, ALogP 3.29, HBA 5, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(F)cc1
InChIKey: ABZISPRVYAXAJX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.62, ALogP 4.36, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COc1ccc(N(CC(O)Cn2nnc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UYYMHZAIHIITQC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.54, ALogP 3, HBA 7, HBD 1, PSA 97.55, QED 0.44
Compound (SMILES): CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC(=O)NC(C)(C)C
InChIKey: PWBQIMXLVCERBM-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 366.42, ALogP 1.78, HBA 6, HBD 2, PSA 113.81, QED 0.54
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccccc3)ccc21
InChIKey: OSAPQKPCMMYLNH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.45, ALogP 3.41, HBA 4, HBD 3, PSA 71.31, QED 0.29
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)nc1n2CCOC1
InChIKey: VVNJVLYLGZNCQJ-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 335.41, ALogP 2.85, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: RBEWXWMKIUELTH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.31, ALogP 3.83, HBA 6, HBD 1, PSA 93.94, QED 0.48
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1
InChIKey: WFODIYJKQCZWFD-VOTSOKGWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.77, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC
InChIKey: XDGQLAOUUWDYDY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.59, ALogP 4.53, HBA 7, HBD 1, PSA 73.55, QED 0.4
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
InChIKey: SYFKAYNKTDBKDH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.42, ALogP 4.16, HBA 5, HBD 2, PSA 80.05, QED 0.51
Compound (SMILES): COCCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIKey: NPBWOKBRRUWKFY-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 348.36, ALogP 2.17, HBA 9, HBD 3, PSA 137.46, QED 0.35
Compound (SMILES): CN(C)CCCNC(=O)Cc1ccc(Br)cc1
InChIKey: VDNJSAWSMBQOIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.21, ALogP 2.06, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC)C(=O)NC2CCCC2)cc1
InChIKey: PPMQHGFZEOFKCK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 2.71, HBA 7, HBD 3, PSA 140.64, QED 0.53
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1
InChIKey: ABLOCDDPSLNZIK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.46, ALogP 2.83, HBA 6, HBD 1, PSA 97.83, QED 0.63
Compound (SMILES): Cc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: UURMYOCEFKNIOC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.93, ALogP 4.78, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1.[Cl-]
InChIKey: GHJIMOGOPSROEA-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.45, ALogP 4.57, HBA 4, HBD 0, PSA 44.34, QED 0.44
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIKey: RAOMXIWCECZUSG-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 300.35, ALogP 3.54, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2n1)NC1CCCCCC1
InChIKey: QYPYBORVOYFBNI-VAWYXSNFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.39, ALogP 3.48, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIKey: PTLBVQKAPUXOIW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.48, ALogP 6.53, HBA 4, HBD 1, PSA 51.47, QED 0.34
Compound (SMILES): CCOCCSc1nnc2nc(C)cc(C)n12
InChIKey: AXQWUUWSJHUBJM-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 252.34, ALogP 1.87, HBA 6, HBD 0, PSA 52.31, QED 0.6
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3cccc(O)c3)sc2c1
InChIKey: OCVXGVFZZCDGAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.48, ALogP 4.99, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CC(=O)NC(CC(=O)N(C)Cc1c(F)cccc1Cl)c1ccccc1
InChIKey: XMCJORNKTPQCKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.83, ALogP 3.71, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)N(C)C)c1
InChIKey: KMWPFDJHZLMPIQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.52, ALogP 1.94, HBA 5, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(O)/C=C\c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-RQOWECAXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1
InChIKey: LJKMCMROTOJQTM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 18672 nM (pChEMBL 4.730000019073486)
Descriptors: MW 347.3, ALogP 4.4, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)c1ccc(COc2ccccc2)o1
InChIKey: IKOPCQYHELSJOB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.34, ALogP 3.57, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1ccco1)C(C)c1cccs1
InChIKey: OTOWJCODQDRSDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.52, ALogP 5.83, HBA 3, HBD 1, PSA 28.74, QED 0.35
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc(C)c1C(C)=O
InChIKey: JJGHVAQDTRBMTO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.3, ALogP 2.61, HBA 4, HBD 1, PSA 71.95, QED 0.87
Compound (SMILES): O=S1(=O)CCN(CCc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIKey: NLMSSDNUQFNYRY-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 436.5, ALogP 3.98, HBA 4, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): Cc1csc2c(N3CCCCC3)ncnc12
InChIKey: LXIDSKZPUDELPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.34, ALogP 2.99, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)CSC(=NC#N)NC(C)C
InChIKey: GUFGTTULDLSCJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.39, ALogP 2.2, HBA 5, HBD 2, PSA 86.51, QED 0.49
Compound (SMILES): CN1CCN(NC(=O)c2cc(Br)ccc2Cl)CC1
InChIKey: VUKFOSJYJKUJCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.63, ALogP 1.99, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(NC(=S)Nc1nc2c(ccc3ccccc32)s1)c1cccs1
InChIKey: KDJZDSPTXVFGOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.5, ALogP 4.64, HBA 5, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): O=C(c1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1nccc(-c2cccs2)n1
InChIKey: MPYUVURHQPTNQB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.34, ALogP 6, HBA 5, HBD 0, PSA 63.16, QED 0.36
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: PFEYBICTBIVMCI-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 427.48, ALogP 5.56, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIKey: XWQGXJYWNKIZOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.54, ALogP 3.17, HBA 7, HBD 0, PSA 84.74, QED 0.62
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: IOUVKUPGCMBWBT-OUJGAGHGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC
InChIKey: BAQRXFYSYOYYFA-DHZHZOJOSA-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 493.5, ALogP 4.01, HBA 7, HBD 1, PSA 92.32, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1
InChIKey: YOCLRCCVDYMELH-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 479.56, ALogP 2.31, HBA 8, HBD 1, PSA 128.04, QED 0.61
Compound (SMILES): O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccco1
InChIKey: BHQHSHRTXIBEBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 3.45, HBA 4, HBD 1, PSA 74.91, QED 0.74
Compound (SMILES): COCCNCC(=O)Nc1ccccc1Sc1ccccc1.O=C(O)C(=O)O
InChIKey: GGXOTPNZVZJAAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.43, ALogP 3.01, HBA 4, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)Cn2ccc(C(F)(F)F)n2)s1
InChIKey: GIPDMYHMNFDUKZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.29, ALogP 1.95, HBA 6, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): CCCc1cc(C(=O)NCC(C)C)no1
InChIKey: JISJPOSAIVVOOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 210.28, ALogP 2.01, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)c(OC)c1
InChIKey: RDNHIICAJFMQPZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): O=C1CNC(=S)N1CCCc1ccccc1
InChIKey: AKAOUSMHZXIMCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.32, ALogP 1.34, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCn1c(COc2cccc(C)c2)nc2ccccc21
InChIKey: DAPXIIFROFQKST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.37, ALogP 4.33, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCc3ccccc3)n2)cc1
InChIKey: JRRHORZEUGPNMS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.45, ALogP 2.97, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): O=C(CN1CCCC1)OCCCc1ccccc1
InChIKey: DIWSCHGCFLMEAP-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 247.34, ALogP 2.26, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1cc(N2CCC(C(=O)N(CC(C)C)CC(C)C)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: RGLUJTUQOOAAAR-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 496.1, ALogP 6.02, HBA 5, HBD 0, PSA 53.74, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)Nc1cccc2ccccc12)C(C)C.O=CO
InChIKey: SHOXPSLRFJNUCF-PHMSSXDFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 1, HBA 5, HBD 5, PSA 119.56, QED 0.42
Compound (SMILES): Cc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: BNLVQOUVYIBSJC-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 365.48, ALogP 2.84, HBA 5, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: IURVQRCLPLYPDL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.6, ALogP 1.86, HBA 6, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC(C)C)CC1
InChIKey: BQGSBXGPNMECGV-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 410.47, ALogP 2.83, HBA 8, HBD 0, PSA 105.41, QED 0.67
Compound (SMILES): CCCCN1CN=C(S)N(Cc2ccccc2)C1
InChIKey: BBBXVELXIKZMIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.41, ALogP 2.81, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1
InChIKey: BRARFOOODXKYRQ-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 379.48, ALogP 5.21, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC
InChIKey: LGOMVCPYUWYFIA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 2.64, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): Cc1cccc(-n2nc(C)c(C(=O)N3CCN(c4ccccc4)CC3)c2-n2cccc2)c1
InChIKey: UJWZWPXQUYPMOE-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 425.54, ALogP 4.24, HBA 5, HBD 0, PSA 46.3, QED 0.49
Compound (SMILES): N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1Cl
InChIKey: ZHNNTYOWMFJKMI-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 310.78, ALogP 4, HBA 2, HBD 0, PSA 44.1, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)Cc1ccccc1
InChIKey: HAOPKMDLZUCFMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 2.01, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1
InChIKey: ADNJZULYIZTTIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.34, ALogP 5.05, HBA 5, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): CCCCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1
InChIKey: VBRJVULAKMINKQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.66, ALogP 4.61, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(Cc2ccccc2)s1
InChIKey: BGFNCKYSJOVTDT-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 373.46, ALogP 2.54, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NN)o2)cc1
InChIKey: SYAWBGYEWOAARL-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 276.29, ALogP 1.86, HBA 5, HBD 2, PSA 86.72, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1ccco1)=N2
InChIKey: ZLMFUIKHFUEXJC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 448.28, ALogP 2.77, HBA 7, HBD 2, PSA 105.53, QED 0.6
Compound (SMILES): CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)on1
InChIKey: UKUQIMQQLOIUKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.43, ALogP 3.46, HBA 7, HBD 1, PSA 85.84, QED 0.66
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1
InChIKey: KGRFGARPBAOETG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.82, ALogP 2.91, HBA 4, HBD 0, PSA 50.5, QED 0.82
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIKey: WPNGBPSLMFZCFM-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475, ALogP 5.25, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-HZUKXOBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-IVCQMTBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in human H4 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-XHDPSFHLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: AZHYBJQPCCNXNC-XGEQSBFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in human H4 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.63, ALogP 3.61, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CCOC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1
InChIKey: TUFYEVMTXRPQQK-ZETCQYMHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in HEK cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.14, ALogP 3.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in HEK cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3CC[C@H]2Cc2ccccc2C3)cc1
InChIKey: NJNIRCPBSKTHSZ-RUYXUALKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)cc1
InChIKey: SFQFCLCHGLZBPQ-MNZLEMJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-HOOSLVGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/CN3CCOCC3)cc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-BOASQRDMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2(C)C)cc1
InChIKey: LETXNEXDRSODKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.69, ALogP 5.83, HBA 8, HBD 1, PSA 71.34, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: NTLYJFLDDJOJCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.76, ALogP 2.51, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MEPGZXMSAHELSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 8278 nM (pChEMBL 5.079999923706055)
Descriptors: MW 273.79, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQLDPPYBCFCIJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.86