lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCCC1
InChIKey: UMQMATRBVWSLID-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.56, ALogP 3.16, HBA 6, HBD 1, PSA 53.5, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIKey: ZPEOIKJUMNGXOB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.49, ALogP 4, HBA 5, HBD 0, PSA 83.76, QED 0.5
Compound (SMILES): CCc1sc(NC(=O)c2cc3ccccc3oc2=O)nc1-c1cccs1
InChIKey: HFOMREMJMAZZBP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 382.47, ALogP 4.79, HBA 6, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCCC1
InChIKey: TZSKHTJHQWJHKY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.77, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCOc1ccc(CSc2nc[nH]n2)cc1
InChIKey: NNGWZXZAMZZUFL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.34, ALogP 2.89, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3n(n1)C(C(F)(F)F)CC(c1ccco1)N3)CC2
InChIKey: IMPNGYFQBHHRML-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 490.48, ALogP 4.91, HBA 7, HBD 1, PSA 81.76, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: CYXDWBPFJLDJNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.47, ALogP 2.69, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): ClCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIKey: XTEOUMDQPOTKSQ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.74, ALogP 3.42, HBA 4, HBD 0, PSA 38.92, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCc3ccccc3)cc2c1
InChIKey: XYNNXYRBALYADO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 3.15, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)o2)c(C)c1
InChIKey: YCKKDVRWNUMVGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.51, ALogP 5.35, HBA 4, HBD 1, PSA 76.38, QED 0.46
Compound (SMILES): CCCCCC(=O)NC(N=C(S)NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIKey: HAAWUEZCVQHVIK-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 438.83, ALogP 2.44, HBA 4, HBD 3, PSA 87.63, QED 0.19
Compound (SMILES): COc1cccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1
InChIKey: KIXXRBVAOHCCES-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.76, ALogP 3.02, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): Cc1cc(-c2onc3ccc(Cl)cc23)ccc1O
InChIKey: DEILFIGMKGLHPE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 259.69, ALogP 4.16, HBA 3, HBD 1, PSA 46.26, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccc(Cl)cc1)C(=O)CC(C)(C)C2
InChIKey: RSHHRXZJISZKDQ-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 371.86, ALogP 5.04, HBA 4, HBD 0, PSA 56.26, QED 0.71
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1.Cl
InChIKey: OSPVPWOVBIXFSK-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 361.43, ALogP 5.11, HBA 5, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc2c(c1)OCO2
InChIKey: VABWLMJXHDUUIU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.3, ALogP 2.44, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): Cc1ccc(CNCc2cccnc2)s1.Cl
InChIKey: OAEKRHWFLALFBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.32, ALogP 2.74, HBA 3, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COC(=O)c1c(N2C(=O)CCC2=O)sc2c1CCCC2
InChIKey: ODEPTYBQTPVSCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.34, ALogP 2.07, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)NC(c1ccccc1)c1ccccc1
InChIKey: RXUFAHFIKIQMBV-BUHFOSPRSA-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 377.47, ALogP 4.21, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCc1nnc(Nc2c3ccccc3nc3ccccc23)s1
InChIKey: AIKDVQRKSXLRBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.39, ALogP 4.55, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: GVPOIJWMFFSWHZ-HVHOJJEHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.48, ALogP 3.69, HBA 6, HBD 0, PSA 76.15, QED 0.43
Compound (SMILES): CN(C(=O)CSc1nncn1-c1ccccc1)c1ccccc1
InChIKey: CNVFJFCKQLAJAI-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 324.41, ALogP 3.02, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1nccs1
InChIKey: RKZMGHXRUOHUIG-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 392.51, ALogP 4.93, HBA 5, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)NCCN3CCOCC3)C2)c1
InChIKey: JFVXFEMLSSPEGC-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 363.41, ALogP 0.65, HBA 7, HBD 1, PSA 81.62, QED 0.77
Compound (SMILES): O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O
InChIKey: ZULCOIGIDMZCIX-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 505.31, ALogP 5.38, HBA 6, HBD 0, PSA 93.64, QED 0.21
Compound (SMILES): O=c1c2ccccc2n(Cc2ccc(F)cc2)c(=O)n1C1CCCC1
InChIKey: RQEHMDVRTUPPAA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.38, ALogP 3.47, HBA 4, HBD 0, PSA 44, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)O
InChIKey: VLRYCPMUJPANPV-VIFPVBQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.29, ALogP 1.34, HBA 2, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)CC2CC3CCC2C3)cc1OC
InChIKey: ZFKYZCNRVJGMAE-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 361.44, ALogP 2.69, HBA 5, HBD 1, PSA 73.86, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3cc(Cl)ccc3Cl)o1)=NCC2
InChIKey: LPMYLFIYAGPCAG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): COc1cc2ncnc(NCc3ccco3)c2cc1OC
InChIKey: DQNZBLMXWSVIKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.3, ALogP 2.85, HBA 6, HBD 1, PSA 69.41, QED 0.78
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: QBWYEAKTHMSPBJ-LBPRGKRZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.91, ALogP 1.67, HBA 8, HBD 3, PSA 149.13, QED 0.49
Compound (SMILES): CCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21
InChIKey: CQZJKQCWRAQAGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 262.31, ALogP 1.63, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc(CCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1
InChIKey: LRMODNKHTZQTGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.39, ALogP 3.75, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: ORYPYYCMNHQXGU-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 461.93, ALogP 4.8, HBA 5, HBD 3, PSA 105.76, QED 0.47
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccs3)n(CCO)c12
InChIKey: CPWCRWJPAPGNOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.42, ALogP 1.66, HBA 7, HBD 2, PSA 92.91, QED 0.56
Compound (SMILES): CCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIKey: HNUOXQDRHLEXMA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 45983 nM (pChEMBL 4.340000152587891)
Descriptors: MW 322.2, ALogP 3.47, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2
InChIKey: BBELKAYISRLZDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 255.3, ALogP 1.89, HBA 5, HBD 0, PSA 58.68, QED 0.73
Compound (SMILES): CCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1
InChIKey: QVLHJLUCXFPSDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.35, ALogP 2.79, HBA 7, HBD 1, PSA 82.57, QED 0.91
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3cccnc3)c3ccccc3OC)cc2c1
InChIKey: MMOQYQHBLNVYMJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 4.2, HBA 6, HBD 1, PSA 84.78, QED 0.51
Compound (SMILES): COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C(C)=O
InChIKey: QWHQYEJDFKFBFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.34, ALogP 2.42, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3
InChIKey: AKIDQGCPFLJAFS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.43, ALogP 2.23, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F
InChIKey: DDEFISLCFAPDQG-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 351.4, ALogP 2.08, HBA 6, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): CSc1nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2s1
InChIKey: YFELYUVLVKZMQX-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 362.5, ALogP 3.77, HBA 5, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=P1(c2ccccc2)C=Cn2c1cc1c2CCCC1
InChIKey: IWPDNKQNLZDWTM-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 269.28, ALogP 3.12, HBA 2, HBD 0, PSA 22, QED 0.73
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: TXEMJXIXBLCUBD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.39, ALogP 2.02, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIKey: FBLBMLBDXCOZRM-MKMNVTDBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.53, ALogP 4.62, HBA 8, HBD 1, PSA 96.73, QED 0.34
Compound (SMILES): S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1
InChIKey: NEXFDPZULDRQTM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.34, ALogP 4.45, HBA 3, HBD 1, PSA 33.09, QED 0.63
Compound (SMILES): Br.O=C(CN1CCCCC1)c1ccc(OC(F)F)cc1
InChIKey: RBJGPSFQVZUNKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.29, ALogP 2.96, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cc(Br)ccc1OCCCCNCCO.O=C(O)C(=O)O
InChIKey: LQKSPQOSWFOBGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.21, ALogP 2.5, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc3ccccn23)cc1
InChIKey: KJWZJHBBGOLJQL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  799.6 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 286.32, ALogP 2.93, HBA 6, HBD 0, PSA 73.33, QED 0.42
Compound (SMILES): O=C(CCC(=O)NNC(=S)Nc1ccccc1)NCc1ccccc1
InChIKey: NFXLALSNFKTRDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.45, ALogP 2.1, HBA 3, HBD 4, PSA 82.26, QED 0.47
Compound (SMILES): CCCn1c(Nc2ccccc2)nc2ccccc21
InChIKey: BTCXMIGZXRJMNK-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 251.33, ALogP 4.19, HBA 3, HBD 1, PSA 29.85, QED 0.75
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)C1CCC1
InChIKey: YGMZONJFWFDRPP-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 226.27, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: PFCNHZFSUQSEHE-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 466.61, ALogP 4.05, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): CN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1
InChIKey: NUXINGDXDJVEGV-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 272.74, ALogP 3.22, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1
InChIKey: OTISSJDFSDDEBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.53, ALogP 5.18, HBA 7, HBD 2, PSA 98.97, QED 0.28
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: IMNHLDJSVHJCLQ-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 308.42, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C
InChIKey: HGCVJSHSYDCVOT-FKODFALISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.56, ALogP 5.02, HBA 6, HBD 1, PSA 84.21, QED 0.42
Compound (SMILES): CCC1C(c2ccccc2)NC(c2ccccc2)CC1(O)c1ccc(F)cc1.Cl
InChIKey: LLOGMNCXIHUPTK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.49, ALogP 5.52, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(N)=O
InChIKey: UKGHUAOJKNVDQX-RIYZIHGNSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.41, ALogP 1.15, HBA 6, HBD 2, PSA 123.67, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)C1
InChIKey: LYWIRLBJYVZPMD-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 427.53, ALogP 3.73, HBA 7, HBD 0, PSA 73.66, QED 0.58
Compound (SMILES): Cc1ccc(CN2CCN(c3ccccn3)CC2)s1.O=C(O)C(=O)O
InChIKey: VDKQDHHRLPWQLA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.4, ALogP 2.77, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Cc1cccc2nc(Cn3c(=O)n(CCCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12
InChIKey: RWLJCAJPCWJDRU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 499.53, ALogP 2.22, HBA 9, HBD 1, PSA 120.61, QED 0.35
Compound (SMILES): COC1CCCCC1Nc1ccc(C)c(C)c1
InChIKey: CCKVKDWMBPBQII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.35, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1
InChIKey: NQAXYBQXUYYVSO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.4, ALogP 5.29, HBA 2, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): CC12CCC(c3nnc(S)nc31)C2(C)C
InChIKey: FYDIWFZMQQDSND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.33, ALogP 2.34, HBA 4, HBD 1, PSA 38.67, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)cc1
InChIKey: IJWCFCRHSUSACY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 453.54, ALogP 4.37, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1cccc(O)c1
InChIKey: IKXUBNUNABDBFN-JLHYYAGUSA-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 356.38, ALogP 3.97, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIKey: XJRFZFZDSUKTJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.88, ALogP 2.5, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): COc1ccc(N=C(S)N2CCCC(c3nc4cc(C)ccc4[nH]3)C2)c(OC)c1
InChIKey: YOVDCXKFFBPYCO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.54, ALogP 4.69, HBA 4, HBD 2, PSA 62.74, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIKey: QYSIVRNRNANAKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.53, ALogP 2.63, HBA 7, HBD 0, PSA 84.22, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)c1
InChIKey: RMDPQEQNENODMS-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 398.48, ALogP 3.3, HBA 4, HBD 2, PSA 88.41, QED 0.64
Compound (SMILES): CN(C)CCCN=C(S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: QBAUVOQYXLLTTM-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 400.51, ALogP 2.07, HBA 7, HBD 3, PSA 94.8, QED 0.27
Compound (SMILES): O=C1c2ccccc2NC(c2ccc([N+](=O)[O-])cc2)N1O
InChIKey: SKFJGBYTAFUYJS-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 285.26, ALogP 2.55, HBA 5, HBD 2, PSA 95.71, QED 0.5
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1
InChIKey: WWHCVBPSDFEIJR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.43, ALogP 4.56, HBA 5, HBD 0, PSA 62.29, QED 0.67
Compound (SMILES): COc1cccc(-n2c(SC)nnc2-c2cnccn2)c1
InChIKey: ZJJJDGPBCDYQJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 2.45, HBA 7, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): Cc1ccc2cc3c(NC(=O)C4CCCO4)nn(CC(C)C)c3nc2c1
InChIKey: AHTCKTSEEJTFQI-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 352.44, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C(CN2CCCC2)c2ccccc2)cc1
InChIKey: AUKJZULEGLNIQI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1
InChIKey: ORDSUNPTVZYSGX-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 387.46, ALogP 1.68, HBA 6, HBD 0, PSA 81.38, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIKey: HKOSONHMBVEYDB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.66, ALogP 2.8, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CCOc1ccccc1OCCOCCN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LBFAZNBZUUQLKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.52, ALogP 3.3, HBA 5, HBD 0, PSA 34.17, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1CC
InChIKey: NUNBAOSRSNHECU-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2762 nM (pChEMBL 5.559999942779541)
Descriptors: MW 346.45, ALogP 2.88, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
InChIKey: ACGQCSJCKMYSIK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.94, ALogP 5.19, HBA 5, HBD 1, PSA 82.86, QED 0.53
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1
InChIKey: ZSYUQGVIQIAMTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 2.07, HBA 6, HBD 1, PSA 59.49, QED 0.86
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: YYINQBNHSBGTBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 2.61, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Cc1ccccc1OCCn1c(C)nc2ccccc21
InChIKey: LZHVORBBGKJMJF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 266.34, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C(O)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: XPPHLOVGUPHZEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.28, ALogP 1.63, HBA 5, HBD 2, PSA 91.76, QED 0.7
Compound (SMILES): O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: RBQBUKRNKHGBTN-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 460.87, ALogP 4.57, HBA 6, HBD 1, PSA 135.69, QED 0.47