lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)c1ccccc1
InChIKey: DEIPUPZNHLLSKH-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 369.45, ALogP 3.69, HBA 7, HBD 0, PSA 70.15, QED 0.47
Compound (SMILES): Cc1ccc(OCC(O)CNCc2ccc(F)cc2)cc1
InChIKey: NSADBIXOJGJCHV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.35, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: AEXKUFOVNQVQLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.34, ALogP 2.93, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCCCN3CCCC(C)C3)c(=O)c2=O)C1
InChIKey: SOCHCNNLOCIOAF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.51, ALogP 1.6, HBA 7, HBD 1, PSA 78.95, QED 0.41
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: HXIDWMCRIXTQKG-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 332.43, ALogP 1.93, HBA 5, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XBNRJYGDWCFASV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.82, ALogP 2.93, HBA 6, HBD 0, PSA 85.15, QED 0.58
Compound (SMILES): CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1
InChIKey: QKSPJJAZKLOJTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 1.89, HBA 5, HBD 1, PSA 86.8, QED 0.38
Compound (SMILES): Cc1ccc(C(c2nnnn2C(C)(C)C)N(Cc2ccco2)Cc2cccs2)cc1
InChIKey: GWPBJZLTYMUVMV-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 421.57, ALogP 5.18, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): O=C(NNc1nc2cc3c(cc2s1)OCO3)c1ccccc1
InChIKey: JQDIAYXLYNORGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.34, ALogP 2.78, HBA 6, HBD 2, PSA 72.48, QED 0.73
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cn(C)nc2C)C1
InChIKey: YAGDGHUNRIOCRN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.46, ALogP 3.19, HBA 5, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: KHYYVRIEKYBOIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.94, ALogP 2.97, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccco1
InChIKey: MBJWFXCCNZVFIZ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 4.21, HBA 7, HBD 0, PSA 72.87, QED 0.46
Compound (SMILES): Cl.O=C(Oc1cccnc1)c1ccc(Cl)cc1
InChIKey: IILDQBBNCMYHPD-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 233.65, ALogP 2.95, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: XRDVRSDEOBYLTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.35, ALogP 5.5, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1
InChIKey: AMRRQBJPEVEQII-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.42, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1
InChIKey: BPAAKHQLHNUVBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.31, ALogP 2.99, HBA 4, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): c1cc(Cn2ccnc2)ccn1
InChIKey: SQVMDVNVWYRZFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 159.19, ALogP 1.33, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1cc(N2CCOCC2)nc2ccccc12
InChIKey: USXSHQGISSQBQP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.39, ALogP 3.32, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: XGNFGTNPIARUHL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.3, ALogP 3.27, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC(=O)NC1CCN(CC(=O)Nc2nccs2)CC1
InChIKey: XJYONMUDEZEFAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 0.68, HBA 5, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)o1
InChIKey: SGVCRRJGTCFHLJ-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 352.48, ALogP 5.05, HBA 3, HBD 1, PSA 41.4, QED 0.71
Compound (SMILES): Cc1ccc(CN2c3ccccc3-c3nc(SCC(=O)NCCc4ccccc4)ncc3S2(=O)=O)cc1
InChIKey: FYZWVHYKTQUXSZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 530.68, ALogP 4.61, HBA 6, HBD 1, PSA 92.26, QED 0.26
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: PEEVAEAMTYNBSS-MHZLTWQESA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.56, ALogP 5.01, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JJCPXMMGHBRLEK-UCDZOKANSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activity of Radio-ligand Peptides upon the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 896.08, ALogP -0.96, HBA 10, HBD 12, PSA 363.64, QED 0.03
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1
InChIKey: BSUQWOLZGLZHCK-VOTSOKGWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.74, ALogP 4.69, HBA 3, HBD 0, PSA 43.1, QED 0.4
Compound (SMILES): CC#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C
InChIKey: VKHAHZOOUSRJNA-KUMGNDDNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Cc1ccc(C)c(-n2c(N)c(C(N)=O)sc2=S)c1
InChIKey: LEQPHBJJCYEWRY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.39, ALogP 2.57, HBA 5, HBD 2, PSA 74.04, QED 0.83
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)c3cccc1c23
InChIKey: KTGGEWBZLWBDCL-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 302.36, ALogP 2.19, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCOC(=O)CCCCCCCCC(O)CN1CCCCC1.Cl
InChIKey: YNWQTXCHCLHBNU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.51, ALogP 3.91, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)CCSc1ccccc1
InChIKey: OVWZAWKMBQQIHA-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 356.49, ALogP 4.19, HBA 3, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): CC(C)Cc1ccc(CN2CCCC(NC(=O)c3ccnn3C)C2)cc1
InChIKey: VWBMQAOJOWMESA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.5, ALogP 3.01, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1
InChIKey: QIOCURSVBYILSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.58, ALogP 3.89, HBA 6, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(CNCc2cccs2)cc1.Cl
InChIKey: YSDSQAXWIVGYHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.43, ALogP 3.88, HBA 3, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): Cc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3cccc(C)c3)n2)cc1
InChIKey: GDGUXBRKAQITSV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.49, ALogP 3.7, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1-n1c(C)nc2cccnc21
InChIKey: CLHLDKNIGATSMI-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 445.95, ALogP 4.65, HBA 5, HBD 0, PSA 54.26, QED 0.46
Compound (SMILES): COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1OC
InChIKey: TZSKOCOMODZCED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.31, ALogP 2.09, HBA 7, HBD 1, PSA 126.28, QED 0.28
Compound (SMILES): Cl.c1ccc(-c2cc(-c3ccncc3)nc3ccc4ccccc4c23)cc1
InChIKey: IPCCTARICWFGHM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.41, ALogP 6.12, HBA 2, HBD 0, PSA 25.78, QED 0.36
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1
InChIKey: TUZISPYXVRGKAU-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 360.42, ALogP 2.46, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1
InChIKey: FVCQVYGKQVXRNV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.86, ALogP 2.82, HBA 8, HBD 1, PSA 120.62, QED 0.6
Compound (SMILES): COc1ccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c(OC)c1
InChIKey: SSPKCSYCZYYFDM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.4, ALogP 2.79, HBA 10, HBD 1, PSA 96.21, QED 0.56
Compound (SMILES): O=C(NCCc1ccccc1)C1CCC(CNc2nc(S)nc3ccccc23)CC1
InChIKey: VRAUHCQCXFTACD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.58, ALogP 4.5, HBA 5, HBD 3, PSA 66.91, QED 0.39
Compound (SMILES): O=C1S/C(=C/c2ccccc2F)C(=O)N1CCNC1=NS(=O)(=O)c2ccccc21
InChIKey: YOUWTESXHCRIJV-RVDMUPIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.47, ALogP 2.6, HBA 6, HBD 1, PSA 95.91, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIKey: KPZXGJQJCQTHMA-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 505.41, ALogP 3.97, HBA 7, HBD 3, PSA 143.94, QED 0.26
Compound (SMILES): CCOC(=O)N=S(N)(=O)c1ccccc1
InChIKey: MJGXLZXHFSJEEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 228.27, ALogP 1.54, HBA 3, HBD 1, PSA 81.75, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4CC3C)s2)cc1
InChIKey: ZKHMTEONLDNYGU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.51, ALogP 3.24, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cc1nc(/C=C\C(=O)O)c2cc(C)oc2n1
InChIKey: KTJNHJCYJGAZCC-ARJAWSKDSA-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 218.21, ALogP 1.94, HBA 4, HBD 1, PSA 76.22, QED 0.78
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1
InChIKey: VVRFPZGMAOIQBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.89, ALogP 4.18, HBA 7, HBD 2, PSA 86, QED 0.57
Compound (SMILES): O=C(Nc1cnc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1)c1cccs1
InChIKey: RUYPOLVYWDFBQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 3.42, HBA 6, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: GEKKXRSDADLBEA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.41, ALogP 2.27, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C
InChIKey: HBIYEOOCMHOAON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.2, ALogP 3.9, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: DGGQFDVISLXJPQ-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 472.55, ALogP 1.78, HBA 8, HBD 2, PSA 104.72, QED 0.4
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: NNYHMIKCKKTUGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.01, ALogP 4.77, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): Nc1nnc(/C=C/c2ccccc2Cl)s1
InChIKey: YPGMOJZDPBVHJE-AATRIKPKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.72, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: ODVUXUYQAPHKMZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.36, ALogP 2.73, HBA 5, HBD 2, PSA 73.58, QED 0.67
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1
InChIKey: XSFHGLAPLCXISZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.46, ALogP 3.25, HBA 5, HBD 2, PSA 99.6, QED 0.67
Compound (SMILES): CCNc1nc(NC(C)C)nc(OCCOC(=O)Nc2ccccc2)n1
InChIKey: KEORCMRKDNGFLM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.42, ALogP 2.75, HBA 8, HBD 3, PSA 110.29, QED 0.59
Compound (SMILES): COc1ccc(CCN(C)C2CCCN(S(C)(=O)=O)C2)cc1OC
InChIKey: BKLABWPPEFBLBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.49, ALogP 1.6, HBA 5, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1cccc(Cl)c1
InChIKey: WQDYBTXXCWHBMF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.89, ALogP 3.6, HBA 5, HBD 1, PSA 50.26, QED 0.7
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCC43)C2=O)cc1
InChIKey: PTKLITULSWPWCX-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 375.43, ALogP 2.79, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): COCc1ccc(-c2c(-c3ccsc3)sc3ccccc23)cc1
InChIKey: NPEAWJPJGHJESY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.48, ALogP 6.44, HBA 3, HBD 0, PSA 9.23, QED 0.42
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: PRGIOMDFWSHPTC-QPEQYQDCSA-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 404.43, ALogP 2.52, HBA 7, HBD 3, PSA 120.08, QED 0.51
Compound (SMILES): C=CCN(CC=C)C(=S)Nc1ccccc1
InChIKey: BPEFAXANMHULEW-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 232.35, ALogP 3.06, HBA 1, HBD 1, PSA 15.27, QED 0.62
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)n12
InChIKey: QGNBTROHHNWVSK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.52, ALogP 3.75, HBA 6, HBD 0, PSA 40.85, QED 0.52
Compound (SMILES): Cc1cc(C(=O)COC(=O)C(O)c2ccccc2)c(C)n1Cc1ccccc1
InChIKey: CCBQLGGKCXDGFS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 3.61, HBA 5, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): CC(=O)c1cc(Cl)ccc1OCC(=O)NC1CCCC1
InChIKey: HKUUKDOMAOVBFR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.77, ALogP 2.98, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCc1ccco1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: DQSQUBOSYYZLTF-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 345.36, ALogP 3.93, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])n1
InChIKey: PXHXRKQPAFMVHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.28, ALogP 2.04, HBA 7, HBD 1, PSA 112.82, QED 0.66
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(C)n1
InChIKey: SOJNZBMAVHIZNK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.3, ALogP 3.5, HBA 6, HBD 2, PSA 114.19, QED 0.61
Compound (SMILES): COc1ccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)cc1
InChIKey: PHAFFNLINQYKGR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.34, ALogP 4.12, HBA 7, HBD 1, PSA 78.27, QED 0.64
Compound (SMILES): CNC(=O)c1cc2c(ccc3ccccc32)oc1=N
InChIKey: SDOUDFKAAAXAAO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.27, ALogP 2.43, HBA 3, HBD 2, PSA 66.09, QED 0.65
Compound (SMILES): COC(=O)COc1ccc(Oc2cc(C)nc(SC)n2)nn1
InChIKey: VUPFQSQSIXGPMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.35, ALogP 1.64, HBA 9, HBD 0, PSA 96.32, QED 0.45
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: WCUZWXSPMYVMJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.91, ALogP 4.56, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O
InChIKey: YNHMNUSSBVJIRK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.4, ALogP 3.27, HBA 4, HBD 2, PSA 83.96, QED 0.65
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: CZTQCTRCAQHRIM-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 416.41, ALogP 4.52, HBA 5, HBD 1, PSA 90.06, QED 0.37
Compound (SMILES): COc1cccc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)c1
InChIKey: WDXKXEGGFYAZRU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.3, ALogP 1.07, HBA 4, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OSDZCCMUWCNEOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.36, ALogP 2.61, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CN1CCCC(OC(=O)c2ccc3c(c2)OCCO3)C1.Cl
InChIKey: HLWBIJAUZVLMGX-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 277.32, ALogP 1.71, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: HYUPVKPAOWTASH-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 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 330.19, ALogP 4, HBA 2, HBD 1, PSA 48.99, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CC1CC3CCC1C3)CC2
InChIKey: MESVHWNKLKGEMS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.44, ALogP 3.41, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1
InChIKey: PFYHHOJZVBUPDP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.55, ALogP 4.27, HBA 6, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2O1
InChIKey: IANVKUIMAHXNOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.19, ALogP 1.68, HBA 5, HBD 1, PSA 87.62, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C)CC1
InChIKey: CLCZLSWNRLPIOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.86, ALogP 3.35, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1ccc(Sc2cc(C(F)(F)F)nc(N(C)C)n2)cc1
InChIKey: ZZPXPKOFCBIVCN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.35, ALogP 4.02, HBA 4, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIKey: MVCIRUIEOFVRIY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.44, ALogP 3.22, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: ZNDMXWACGLNQAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 3.67, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): O=C(c1cc(O)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RVPUHOAERBTDAT-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 447.52, ALogP 3.24, HBA 5, HBD 1, PSA 90.81, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)o2)n1
InChIKey: VRRUXVDRYAOJMV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): Cc1n[nH]c(N)c1N=Nc1ccc(Br)cc1
InChIKey: HZYNNKKJLFSZGP-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 280.13, ALogP 3.48, HBA 4, HBD 2, PSA 79.42, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)CC(SCC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KCIJPNGLCMDMQX-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 359.4, ALogP 4.04, HBA 5, HBD 1, PSA 97.51, QED 0.43
Compound (SMILES): Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: SFLVJCDNCVMGFN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.92, ALogP 2.07, HBA 7, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): Cl.Cl.Cl.Cl.NCCCNCCCCNCCCN
InChIKey: XLDKUDAXZWHPFH-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: CKDQXNSDURMECN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 4.28, HBA 5, HBD 2, PSA 80.05, QED 0.5