lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(Cc3ccccc3)C(=O)N12)Nc1ccccc1F
InChIKey: VWSITDUKKBKUTR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.52, ALogP 4.4, HBA 5, HBD 1, PSA 74.13, QED 0.62
Compound (SMILES): Cc1cccc(C(CC(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2)c1O
InChIKey: JTZNJIRJPTVSPF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.56, ALogP 5.85, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)cc(=O)oc2c1
InChIKey: JASKKMHHHUQOOR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.39, ALogP 6.04, HBA 5, HBD 0, PSA 57.9, QED 0.35
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ZOLHFLIJGOZLDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.42, ALogP 2.74, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): COc1cc2nc(NCCc3ccc(Cl)cc3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: WGKFCWUSTCTCSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.94, ALogP 5.27, HBA 7, HBD 1, PSA 73.57, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: WNUSRMPVFPXSRG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.48, ALogP 4.38, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC[C@H]2O
InChIKey: HLVVITIHAZBPKB-LLVKDONJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: RXJFOEDSEFJWPP-SGYZXGDTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 508.59, ALogP 2.57, HBA 9, HBD 2, PSA 136.66, QED 0.16
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: SNLMTJVYLGLPNX-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.55, ALogP 2.72, HBA 9, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1
InChIKey: RTEURRPWXUTETQ-HAWMADMCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.53, ALogP 2.93, HBA 5, HBD 2, PSA 103.97, QED 0.53
Compound (SMILES): CC1(C)Oc2cc3c(cc2O1)OC(C)(C)O3
InChIKey: VBLVGORCSZWNOH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.24, ALogP 2.7, HBA 4, HBD 0, PSA 36.92, QED 0.68
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: DBURAZMBTAIBSN-VLHDQKMYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.56, ALogP 1.48, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21
InChIKey: OSAZENBXDSGGMT-XUTLUUPISA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.5, ALogP 2.9, HBA 5, HBD 0, PSA 71.74, QED 0.66
Compound (SMILES): CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3O)[C@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@H]1O
InChIKey: RZPAKFUAFGMUPI-IFCWZGLSSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 687.87, ALogP 1.91, HBA 13, HBD 3, PSA 165.98, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc(C)nc32)cc1
InChIKey: XPROHOHFDPFLQK-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 463.56, ALogP 2.97, HBA 6, HBD 2, PSA 119.97, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: AORLGWAPCLPIDT-FQEVSTJZSA-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 543.67, ALogP 3.85, HBA 7, HBD 4, PSA 151.51, QED 0.33
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2C)n2nc(Cc3ccccc3)nc2n1
InChIKey: YKJLOWSYJVAGPK-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 363.85, ALogP 4.73, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: NKCAMMYDMNRMNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2cccc(Cl)c2)[nH]n1
InChIKey: IRFUAGRGWAHBMN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.67, ALogP 2.62, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1
InChIKey: FFRLVXXLGNQQRR-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 402.52, ALogP 5.2, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)CC1
InChIKey: ZSXLOOVNEXCOPJ-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 440.5, ALogP 3.09, HBA 9, HBD 0, PSA 82.32, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)NCc1ccc2c(c1)CCN2C(=O)c1cccc(C)c1
InChIKey: WCCNUPUDXHGFRO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(OC)cc3c2=O)cc1
InChIKey: PGSFCIPMCYXAMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.51, ALogP 3.66, HBA 8, HBD 1, PSA 105.09, QED 0.39
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2
InChIKey: LHHBWLWEDMENRF-JTHBVZDNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 4.58, HBA 5, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: FWQAEFUWPIQCEW-QFIPXVFZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: XAKJCABOGDOSPS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(C)c1Cc1ccccc1
InChIKey: OCYKVDVMRULMTN-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.9, ALogP 4.52, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): COc1ccc(CN(C)c2ccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)cc2[N+](=O)[O-])cc1
InChIKey: BDJOVZVFLVXINM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.49, ALogP 4.97, HBA 9, HBD 0, PSA 112.99, QED 0.24
Compound (SMILES): CC(C)C[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: BTAGMGMDLICHIS-CPJSRVTESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.52, ALogP 3.53, HBA 4, HBD 2, PSA 98.65, QED 0.56
Compound (SMILES): CC(=O)OCC#CCSc1nnc(-c2cccc(Br)c2)o1
InChIKey: BJKZWTGWTYNGFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.22, ALogP 3.16, HBA 6, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)o1
InChIKey: UUQAPKAVWRVCDJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.81, ALogP 4.69, HBA 3, HBD 3, PSA 73.82, QED 0.5
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1
InChIKey: DAEHSVNGOQRJTE-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)c1
InChIKey: AELILZYQDUMFCI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 542.59, ALogP 2.64, HBA 8, HBD 2, PSA 120.66, QED 0.34
Compound (SMILES): CCc1nc(-c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2OC)no1
InChIKey: BBMABVOIUDIBLH-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 446.5, ALogP 2.96, HBA 7, HBD 0, PSA 88.77, QED 0.58
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(c2nnc(-n3c(C)ccc3C)s2)CC1
InChIKey: KMZLJRGJKBCMLY-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 439.59, ALogP 3.88, HBA 7, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)CCN(CC(C)C)C2
InChIKey: FMCLMQOLEGXBLZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.42, ALogP 3.24, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIKey: GPFKMYOOOQAZIG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 520.57, ALogP 2.61, HBA 9, HBD 2, PSA 120.66, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.O
InChIKey: MVMUAXUYSJSGSG-LGEKDJQSSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): C/C(O)=C(/C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-SOFGYWHQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): Oc1c(C(c2ccccc2F)N2CCCC2)sc2nc(-c3ccco3)nn12
InChIKey: XNMRDCUHUSHAPO-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 384.44, ALogP 4.08, HBA 7, HBD 1, PSA 66.8, QED 0.57
Compound (SMILES): N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1.O
InChIKey: WKJGTOYAEQDNIA-LFJCUVTJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(F)c3C)o2)cc1
InChIKey: AUUWVLLYFXPKRU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.49, ALogP 4.43, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): Cc1c(CNC2CCCCCC2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1
InChIKey: LEHUVUGKPPQCTL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.94, ALogP 5.32, HBA 3, HBD 2, PSA 54.26, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.OC(CNCCc1ccc(Cl)cc1Cl)COc1ccccc1
InChIKey: YHIIRAPMWKLAAT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.25, ALogP 3.57, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CCN1CCN(c2csc3ccc(F)cc3c2=O)CC1
InChIKey: UMFAQNDOCWUWTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.38, ALogP 2.54, HBA 4, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: OEAZOKNXDOSFNR-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 475.55, ALogP 4.17, HBA 7, HBD 2, PSA 127.22, QED 0.37
Compound (SMILES): O=c1c2c(-c3ccccc3)ccnc2[nH]n1-c1ccccc1
InChIKey: ARSMGRZKAYPZMA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.32, ALogP 3.38, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4OC2/C(=N/N=C2\CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5
InChIKey: AJPSBXJNFJCCBI-DBMXBCQFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccccc3)nn2c(C)c1Cc1ccccc1
InChIKey: BAPBJWJNSJWNCA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 417.54, ALogP 3.74, HBA 6, HBD 1, PSA 72.18, QED 0.46
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccc(F)c3)C2)c1
InChIKey: INTMPPVHJFEXKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.39, ALogP 5.49, HBA 3, HBD 1, PSA 44.95, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: QDGLDGLXQDAXSI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 484.42, ALogP 5.75, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)cc1
InChIKey: JFIHOZLHYUTFKU-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.42, ALogP 5.15, HBA 8, HBD 1, PSA 102.68, QED 0.42
Compound (SMILES): Cc1ccc(CN2C(=O)C3(c4ccccc42)N(c2cccc(C(F)(F)F)c2)C(=O)CS3(=O)=O)cc1
InChIKey: MIDGZTGWSDGRKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 4.18, HBA 4, HBD 0, PSA 74.76, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)CCc2cn(Cc3ccccc3Cl)c3ccccc23)c1
InChIKey: YPIWXPQICUEJEJ-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 432.95, ALogP 5.6, HBA 3, HBD 1, PSA 43.26, QED 0.39
Compound (SMILES): CCN1CCN(c2csc3ccc(Br)cc3c2=O)CC1
InChIKey: GNRVVJOGKXHEFM-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 353.29, ALogP 3.17, HBA 4, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N#Cc1c2ccc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1
InChIKey: PSAFFGQSEHTYPY-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2099 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.24, ALogP 2.04, HBA 5, HBD 0, PSA 98.8, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1C
InChIKey: YKMACDSLHPTONP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 3.51, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)c(Cl)c3)c2cc1OC
InChIKey: KAZSAMBQRAKFCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.98, ALogP 5.23, HBA 6, HBD 2, PSA 81.59, QED 0.35
Compound (SMILES): COC(=O)N1C2=C(c3ccccc3[C@@H]1CC(=O)Nc1ccc(Br)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H](C)C2
InChIKey: LXBZBJACCCWUPU-KBVDARBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 614.5, ALogP 6.16, HBA 5, HBD 1, PSA 96.02, QED 0.36
Compound (SMILES): O=C(COc1ccccc1Cl)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
InChIKey: IKNNSEWRJCVYSG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.9, ALogP 3.66, HBA 9, HBD 0, PSA 82.79, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: ASHLILDDDYQEIB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3.73, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(C)nn1-c1ccccc1
InChIKey: QBPFOBRQUXDTMF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.8, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(NC3CC3)c3ccccc3n2)c1
InChIKey: QVBIBGCQGHDTOQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: XEMAOPQULCODAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.45, ALogP 2.14, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccco2)cc1
InChIKey: KCEYRFXTWIRVGG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.48, ALogP 4.24, HBA 5, HBD 1, PSA 93.45, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)CN(CCCC(N)=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XDYPUNLLKOAODO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2830 nM (pChEMBL 5.547999858856201)
Descriptors: MW 419.46, ALogP 2.04, HBA 6, HBD 1, PSA 140.68, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2
InChIKey: MTWKKBQKCANUAJ-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 338.82, ALogP 4.75, HBA 5, HBD 1, PSA 49.64, QED 0.73
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
InChIKey: KYJLJOJCMUFWDY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.26, ALogP -1.04, HBA 10, HBD 4, PSA 188.3, QED 0.31
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(OC)cc3)oc3ccccc23)n1
InChIKey: LVGUJWMKVLSMQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.98, ALogP 5.89, HBA 7, HBD 2, PSA 106.35, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(-c2ccccc2)cc1
InChIKey: WTXUTKYEZVYCHY-LRSLUSHPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.47, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(F)c3)c2=O)OCO4)cc1
InChIKey: WUDPORGNKIYYHN-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 475.48, ALogP 4.13, HBA 7, HBD 2, PSA 90.82, QED 0.42
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c2c1
InChIKey: VOANQIUDSSRLQH-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 434.49, ALogP 3.7, HBA 6, HBD 0, PSA 77.96, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C(C)C)C(=O)N4)CC2)c1C
InChIKey: CCYAKUNALDXPHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.57, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4)cc3)sc2c1
InChIKey: FUEVBLZZYSVNAP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.47, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIKey: RZKLOFBAJIITBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 507.93, ALogP 4.44, HBA 6, HBD 1, PSA 97.41, QED 0.47
Compound (SMILES): CCOc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)cc1
InChIKey: AMGXOKVLYGNKIA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441, ALogP 5.57, HBA 4, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21
InChIKey: FODXMCCZWRYDLC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.34, ALogP 4.26, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CCC(Sc1nc2ccc[nH]c-2n1)C(=O)NCCc1ccccc1
InChIKey: MQMVKHBJFRBNCH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.45, ALogP 3.14, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O
InChIKey: BWGPBXMBXMAWHJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.21, ALogP 1.19, HBA 6, HBD 1, PSA 90.17, QED 0.89
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c2cccnc21
InChIKey: DOJPFXHOQPMADU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 2.64, HBA 7, HBD 1, PSA 95.22, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CC3CCCN3c3ccccc32)cc1Cl
InChIKey: QLFDCHRXDTWEJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.87, ALogP 4.38, HBA 4, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RAHONCRITLMAJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 3.22, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cc(Cl)ccc1Cl
InChIKey: VYYPZSJBLMVTTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.42, ALogP 6.26, HBA 6, HBD 2, PSA 79.29, QED 0.33