lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: GUNCXAUSRNTBHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.39, ALogP 5.22, HBA 5, HBD 2, PSA 66.74, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(-c3ccc4ccccc4c3O)n[nH]2)cc1
InChIKey: WINUQYMBXMOIRF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 4.61, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1
InChIKey: KGJIMOHXZUUUBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.67, ALogP 3.93, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): Cc1cc(O)c2ccc3ccccc3c2n1
InChIKey: DTKJUQZMLGXZJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.25, ALogP 3.4, HBA 2, HBD 1, PSA 33.12, QED 0.58
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC1CCCO1
InChIKey: HBTVQKCDNKPOJC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.36, ALogP 3.49, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1ccc(Br)cc1
InChIKey: VGUSWIHOGHPDPF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.16, ALogP 3.08, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1
InChIKey: GCCDSAPQRYXMND-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 408.48, ALogP 2.89, HBA 5, HBD 2, PSA 105.39, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1cc(C(=O)C2CCCCC2)c[nH]1
InChIKey: FEQPJJWICRLCHD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.36, ALogP 3.3, HBA 3, HBD 2, PSA 75.1, QED 0.83
Compound (SMILES): S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: XMNMKWJRKWXYQW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.27, ALogP 4.54, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CUFNCAFZRKZKTC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.85, ALogP 2.61, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: FLZKMJMVAKARHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 561.48, ALogP 6, HBA 4, HBD 2, PSA 88.26, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(CCO)CC3)s2)cc1
InChIKey: FJTLCLHLPZXNAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 521.69, ALogP 2.54, HBA 9, HBD 1, PSA 107.88, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccco1
InChIKey: PUGNHXAHVMTKMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.36, ALogP 3.78, HBA 5, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): Fc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: HXRWKTPKJKOBAB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 274.36, ALogP 3.58, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: YXKUONDRYNBSNG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.4, ALogP 5.09, HBA 5, HBD 2, PSA 92.05, QED 0.39
Compound (SMILES): CC1C(=O)C(C)C(c2cccs2)NC1c1cccs1
InChIKey: MUTNIEJDQJDXMD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.44, ALogP 4.04, HBA 4, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nnc(-c2ccccc2)s1
InChIKey: KNUWNRCGTLFSBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.58, ALogP 6.26, HBA 7, HBD 1, PSA 80.91, QED 0.28
Compound (SMILES): O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: QZIWAMKUNUXLPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.4, ALogP 2.82, HBA 6, HBD 0, PSA 81.91, QED 0.27
Compound (SMILES): CSc1ccccc1N=C(S)Nc1ccccc1C(F)(F)F
InChIKey: ZLBQDNCBRNWHTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.41, ALogP 5.46, HBA 2, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): Cc1c(CCNC(=O)c2ccc(C(C)(C)C)cc2)sc2nc(-c3ccc(F)cc3)nn12
InChIKey: RPSNMKHHMOCRDF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.56, ALogP 5.18, HBA 5, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)C=C2C1=O
InChIKey: KZCFSEPRDXPZNR-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 409.51, ALogP 4.02, HBA 6, HBD 0, PSA 63.68, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: DSWPTSZSZJRIDB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.47, ALogP 3.16, HBA 6, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: GACXKBYMPFKXEK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.37, ALogP 3.66, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N1CCc2ccccc21
InChIKey: FCUWSFPNYNCXPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): O=C(OCc1cc(Cl)ccc1OC(F)F)c1cccnc1
InChIKey: ZJQIEZUPYBTCBI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.69, ALogP 3.69, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): Cc1nc2ccccc2n1CSc1ccccc1
InChIKey: BHTMVLRRQFEPEN-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 254.36, ALogP 4.09, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: MJPNXIAARKBODC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.4, ALogP 5.33, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2
InChIKey: SBIJRRLBAYHPGZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.36, ALogP 1.55, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1
InChIKey: LFSZSBVTPNTLIL-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 345.45, ALogP 3.67, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1OC.Cl
InChIKey: MLSFEOUJNVPOML-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.55, ALogP 2.88, HBA 9, HBD 0, PSA 98.75, QED 0.37
Compound (SMILES): C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIKey: STFVWBFLPBXHDD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.74, ALogP 2.96, HBA 7, HBD 3, PSA 119, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FTJPAQJNFYOBOQ-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 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): Cc1ccc(OCCSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)cc1
InChIKey: DGJCTAMMCCIBMZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.55, ALogP 6.17, HBA 5, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: MVZSRZKWAPSVCP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.74, ALogP 3.69, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
InChIKey: YUBZDCPMPGOBLH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 283.33, ALogP 3.07, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1
InChIKey: LGTHCIBTGAMHMK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.74, ALogP 3.89, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(OC)c2c(C)cc(C)nc12
InChIKey: YSUKHSPBLNUACE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.27, ALogP 2.87, HBA 3, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): CC1CN(c2cc3nccnc3cc2F)CC(C)O1
InChIKey: HXOJEWXAZQHMRL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.3, ALogP 2.38, HBA 4, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: UKCZSEHKOUXPBJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.82, ALogP 3.52, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): COc1nc(NCCO)nc(Nc2ccccc2F)n1
InChIKey: BXFZUGHDWROULP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.28, ALogP 1.17, HBA 7, HBD 3, PSA 92.19, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIKey: JHCQYKLHMKCFNW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 487.51, ALogP 5.76, HBA 7, HBD 1, PSA 85.84, QED 0.19
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: SHXSWEWILHWEOF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 317.2, ALogP 4.69, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: SNSUXMZDOAOPDM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.43, ALogP 4.84, HBA 7, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: HWNAOVQMXCUIDE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.42, ALogP 3.71, HBA 3, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CC(C)COC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: MSTJZWBXUGDFTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.3, ALogP 2.39, HBA 5, HBD 2, PSA 79.65, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2onc(C)c2C#N)cc1
InChIKey: ICPBIMZROWKTTQ-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 241.25, ALogP 2.42, HBA 4, HBD 1, PSA 78.92, QED 0.88
Compound (SMILES): Cc1ccc(Cc2cnc(S)s2)cc1
InChIKey: RXEPKZVBVJTWEZ-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 221.35, ALogP 3.33, HBA 3, HBD 1, PSA 12.89, QED 0.77
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: DIKHPAMJLDOPOJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.56, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: CSAKYWAGNGXDPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.41, ALogP 2.6, HBA 6, HBD 1, PSA 90.93, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1
InChIKey: HXSZNSDREFEETB-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 417.56, ALogP 2.58, HBA 7, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2c1
InChIKey: ZNAWJWFMKKSTJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.08, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCc3ccccn3)no2)cc1
InChIKey: MWUVTCYCKYJPLA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.38, HBA 5, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): CCCNCc1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br.Cl
InChIKey: VHJNLOFLVYQJNS-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 407.31, ALogP 3.97, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(F)c1
InChIKey: MTFZKSMAVQQVOZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIKey: SUJUZTICXYMSMJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.95, ALogP 5.16, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
InChIKey: WASRRXYMRFYFOG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 289.38, ALogP 3.64, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)c1ccc(COCC(F)(F)C(F)F)o1
InChIKey: LWEHCQLIQPPYDE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 256.15, ALogP 2.39, HBA 3, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2-c2ccc(C)o2)cn1
InChIKey: DOBAIWCGKSDZGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 3.61, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)n(CC(O)CN(C)C)c2cc(Br)c(OC)cc12.Cl
InChIKey: ZYGVCMYYQBAXPM-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 413.31, ALogP 2.82, HBA 6, HBD 1, PSA 63.93, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: BKZHNQONRCDVMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.6, ALogP 3.99, HBA 7, HBD 2, PSA 98.66, QED 0.44
Compound (SMILES): C=CCc1ccc(OCCOCCOc2cccc3cccnc23)c(OC)c1
InChIKey: NFLQBODKSCLNMI-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 379.46, ALogP 4.45, HBA 5, HBD 0, PSA 49.81, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)N2c3ccccc3C(C)=CC2(C)C)cc1
InChIKey: AUIWQWSYXKMFAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.41, ALogP 4.93, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(O)nc1
InChIKey: JEKXTALFXYIFIM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.27, ALogP 1.92, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: UUYCYQRUEGTFJD-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 371.39, ALogP 3, HBA 5, HBD 2, PSA 110.57, QED 0.55
Compound (SMILES): O=C1NCCCc2c1oc1ccc(O)cc21
InChIKey: AACFPJSJOWQNBN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.22, ALogP 1.81, HBA 3, HBD 2, PSA 62.47, QED 0.71
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)c(C)c1
InChIKey: ZOTTZEOMERAOHY-GDNBJRDFSA-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 311.41, ALogP 3.72, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(OC)cc3)CC2)CC1
InChIKey: LQJBZGXZUJGFBP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.62, ALogP 2.52, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIKey: KMVWNDHKTPHDMT-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 312.34, ALogP 3.06, HBA 6, HBD 0, PSA 77.34, QED 0.58
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1ccccc1F
InChIKey: HJIKROTZNFRHDR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.36, ALogP 3.79, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1
InChIKey: FSLQMTMAJRMVOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 3.43, HBA 6, HBD 1, PSA 84.22, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)o1
InChIKey: NVWWYVKOQDKIOB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.29, ALogP 2.92, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21
InChIKey: PGYLEPTUQLCSFE-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 379.46, ALogP 1.36, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: QJWQWSQZQFNGQF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.32, ALogP 1.71, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: MNWZVYPSPCWCER-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CCc2ccccc2)c([N+](=O)[O-])cc1C
InChIKey: IOZHIGSHWTXDNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.78, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC(NC(=O)Nc1ccccc1O)(C(F)(F)F)C(F)(F)F
InChIKey: BOQJSNYKJVSURO-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 316.2, ALogP 3.4, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: XGRXQSPBZDNSNM-IODCSJNGSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 418.54, ALogP 0.41, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O
InChIKey: MUWGHIPSKLJLLP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 0.04, HBA 6, HBD 3, PSA 147.79, QED 0.61
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1
InChIKey: QTYRXDNEKDYHIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.16, ALogP 2.85, HBA 6, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: MNWRCEJWBUEDBL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.46, ALogP 1.82, HBA 10, HBD 1, PSA 109.62, QED 0.54
Compound (SMILES): CC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIKey: KACUOFDRYDABPR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 3.25, HBA 6, HBD 0, PSA 78.26, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: ZTKNIFTWSVVMRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: ADLBKNFHIOUYGV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using biotinylated peptide with an acetylated FLAG sequence as substrate measured after 3 hr in presence of NAD+ by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.29, ALogP 0.35, HBA 7, HBD 0, PSA 82.67, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: FNGKZIICVXQXKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.3, ALogP 1.96, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: HPXJGSCCEWSLFD-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 573.74, ALogP 5.57, HBA 7, HBD 0, PSA 80.14, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIKey: XWFJULYZHTXFAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.34, ALogP 1.65, HBA 7, HBD 2, PSA 136.87, QED 0.39
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCOC)c2n1
InChIKey: GLMLJUYCWPWIJO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.35, ALogP 2.21, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: RVIVTVVRVLEHRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1
InChIKey: QEIZLJSBNIQEQT-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 2.99, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: SCYFOEMJTBMQMM-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 423.47, ALogP 2.88, HBA 6, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): COc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: UVFSUSSIXDOCCM-XFXZXTDPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.56, HBA 4, HBD 1, PSA 62.13, QED 0.85