lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccs1
InChIKey: YDQWKTJVLOCURG-RIYZIHGNSA-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 305.31, ALogP 2.19, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): Oc1ccc(N=Nc2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: RVWZUAKCKANCTF-QHTRWFCJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.45, ALogP 6.41, HBA 6, HBD 1, PSA 69.78, QED 0.36
Compound (SMILES): CC/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: QBPOBXVJXJTFPH-FSJBWODESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.42, ALogP 5.2, HBA 7, HBD 1, PSA 76.44, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccccn1
InChIKey: WQSAYGRDJIQWIX-UDWIEESQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.39, ALogP 3.13, HBA 6, HBD 1, PSA 80.65, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)O/N=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIKey: GRLXBOLSGWTWCM-MOSHPQCFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.38, ALogP 2.93, HBA 7, HBD 0, PSA 94.27, QED 0.35
Compound (SMILES): O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cccnc1
InChIKey: ORUGZXLBFQYAAD-DJKKODMXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.75, ALogP 1.62, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C
InChIKey: ZMQKOKXHQLSXKB-FRKBGCJLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 1, PSA 64.59, QED 0.62
Compound (SMILES): O/N=C/c1cccn1-c1ccc(O)cc1
InChIKey: ZTHLWPXVJSBWCM-XYOKQWHBSA-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 202.21, ALogP 1.99, HBA 4, HBD 2, PSA 57.75, QED 0.44
Compound (SMILES): CC[C@H](C)NC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: FBQNNUOMCKWSHK-ZDUSSCGKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.54, ALogP 4.13, HBA 5, HBD 3, PSA 91.91, QED 0.4
Compound (SMILES): CC(C)(C)/C=N/NC(=O)C1CC1
InChIKey: QVXDVVROGIEVLJ-UXBLZVDNSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 168.24, ALogP 1.54, HBA 2, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): COc1cccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)c1OC
InChIKey: GSPRGDXWDUGWNP-LPYMAVHISA-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 375.38, ALogP 3.56, HBA 7, HBD 0, PSA 78.85, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1
InChIKey: HMIVPNWIKIJIDS-RQZCQDPDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.37, ALogP 1.94, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: KGGHGSVSHTYJMV-MHWRWJLKSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.29, ALogP 3.16, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): COc1cccc(C2/C(=C(\O)OCc3ccccc3)C(C)=Nc3ncnn32)c1OC
InChIKey: JFZWBTWBSSDBMW-DYTRJAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 406.44, ALogP 3.98, HBA 8, HBD 1, PSA 90.99, QED 0.62
Compound (SMILES): CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: NPMUVQSLTXRFKY-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.22, ALogP 3.19, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: VIFKPPALNDYUPC-FOWTUZBSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.31, ALogP 3.53, HBA 3, HBD 1, PSA 33.62, QED 0.64
Compound (SMILES): CCCCCCNC=C1C(=O)CC(C)(C)CC1=O
InChIKey: UEEGWJQSUQPRLV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.37, ALogP 3, HBA 3, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C
InChIKey: HGNCCFWWBKGFFI-OBGWFSINSA-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 343.43, ALogP 3.35, HBA 6, HBD 1, PSA 76.71, QED 0.84
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1
InChIKey: RZLSRBSAIKZGCN-QGOAFFKASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.41, ALogP 3.63, HBA 3, HBD 1, PSA 41.46, QED 0.5
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1
InChIKey: FRODHSDZOAQUQX-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 2.13, HBA 5, HBD 2, PSA 88.6, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1-n1cccc1)C1CC1
InChIKey: YXEVSBWBJAPPMZ-SFQUDFHCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 2.99, HBA 3, HBD 1, PSA 46.39, QED 0.67
Compound (SMILES): N#Cc1ccc(N/N=C/c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ZVONVOUSOJOKNU-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.26, ALogP 2.91, HBA 5, HBD 1, PSA 91.32, QED 0.52
Compound (SMILES): Clc1ccc(/C=N/Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: YTRXJJNZMUWIRD-BLLMUTORSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.7, ALogP 2.4, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: BCOJDBYFYBZOBP-MHWRWJLKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.3, ALogP 2.36, HBA 4, HBD 0, PSA 43.59, QED 0.79
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
InChIKey: YIVYLASFBGVWOV-CAOOACKPSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 299.36, ALogP 2.81, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O
InChIKey: OSYHJZZOECHPER-WQRHYEAKSA-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 303.36, ALogP 3.65, HBA 5, HBD 1, PSA 72.03, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\CCCc3ccccc32)c1
InChIKey: BBZNBHCMNOAMGH-HTXNQAPBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 3.89, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1ccc(O)cc1
InChIKey: VATYOGDSBIPGEU-UFFVCSGVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.79, ALogP 3.44, HBA 5, HBD 2, PSA 79.51, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C
InChIKey: BMQRXEZFOWNNLP-QGMBQPNBSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.35, ALogP 2.19, HBA 7, HBD 3, PSA 146.92, QED 0.31
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CC(=O)NCc1cccnc1
InChIKey: GIOPTZGBCHQUJM-UDWIEESQSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.36, ALogP 1.25, HBA 5, HBD 2, PSA 92.68, QED 0.45
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccs1
InChIKey: XKGSGAYAKRLQFS-XDHOZWIPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.4, ALogP 1.97, HBA 6, HBD 1, PSA 82.08, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCCO3)c1
InChIKey: ANWHFOMRVRAHSU-CXUHLZMHSA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.27, ALogP 2.82, HBA 6, HBD 1, PSA 94.19, QED 0.53
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: WOCNLONJMPWQRO-DNTJNYDQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.72, ALogP 5.03, HBA 3, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): COCc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N
InChIKey: NLUNIWDNNVTBQJ-FBCYGCLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.36, ALogP 0.62, HBA 10, HBD 3, PSA 162.13, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: HVKUFCBOLBFQJG-HAVVHWLPSA-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 329.45, ALogP 4.79, HBA 3, HBD 0, PSA 18.84, QED 0.48
Compound (SMILES): O=C1N=C(N/N=C/c2ccc3ncccc3c2)SC1Cc1ccc(SC(F)F)cc1
InChIKey: NBFZUUASNXTXDF-BRJLIKDPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.52, ALogP 4.71, HBA 6, HBD 1, PSA 66.71, QED 0.34
Compound (SMILES): O=C1N/C(=C\c2ccccc2)C(O)=C1/C=N/Cc1ccccc1
InChIKey: ITOCWQPZUWWPDL-OXJQKCOJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 3.24, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(/C=N/O)o1
InChIKey: UHXZYLPOMAITGU-MDWZMJQESA-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 217.22, ALogP 2.76, HBA 4, HBD 1, PSA 54.96, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccncc2)c1
InChIKey: LDJNGDJDNJTSLL-XDHOZWIPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.36, ALogP 2.26, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1O
InChIKey: HJNMZZVSWXAPDW-ZDLGFXPLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.36, ALogP 1.69, HBA 7, HBD 2, PSA 101.63, QED 0.53
Compound (SMILES): C/C(=N\N=c1/sc2ccccc2n1C)c1ccc(N2CCOCC2)cc1
InChIKey: GCJOOHLQGKYJEE-VHCHDEHKSA-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 366.49, ALogP 3.4, HBA 6, HBD 0, PSA 42.12, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1
InChIKey: LQXNGRBMAIVQEG-UXHLAJHPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.65, ALogP 5.29, HBA 8, HBD 1, PSA 89.99, QED 0.17
Compound (SMILES): C/C(=N\OCC(=O)Nc1cc(C)cc(C)c1)c1ccc2c(c1)OCCO2
InChIKey: OSDXZVLUADYRCM-PXLXIMEGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP 3.45, HBA 5, HBD 1, PSA 69.15, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2
InChIKey: IRYRDTDNRWTHHN-FOKLQQMPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.42, ALogP 2.13, HBA 5, HBD 3, PSA 104.81, QED 0.46
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1
InChIKey: AYDHTSYTLFUMCN-KXYWVBGFSA-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 430.46, ALogP 2.83, HBA 7, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: XBXMENBASFKXCA-OEAKJJBVSA-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 460.94, ALogP 3.31, HBA 7, HBD 1, PSA 97.02, QED 0.59
Compound (SMILES): CCCCCCCCC(=O)N/N=C/c1cccc(Br)c1
InChIKey: LVSFKDOERWKLHD-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.28, ALogP 4.65, HBA 2, HBD 1, PSA 41.46, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ODJSQFFFYMTPSX-UDWIEESQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.4, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)s1
InChIKey: QMPRPPMKSBBTOV-UFWORHAWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.92, ALogP 4.31, HBA 7, HBD 1, PSA 80.38, QED 0.37
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1CNc1ccccc1
InChIKey: AXVNVDRVIWKXAX-WKULSOCRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.53, ALogP 3.19, HBA 11, HBD 3, PSA 158.37, QED 0.19
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
InChIKey: WGDJQJACRVASFG-OQOJFCMRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.62, ALogP 4.44, HBA 7, HBD 0, PSA 79.24, QED 0.39
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2nn(C)cc2Cl)c(C)n1-c1cccc(Br)c1
InChIKey: ADSWIKCQLGRSJH-ZVBGSRNCSA-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 434.73, ALogP 4.01, HBA 5, HBD 1, PSA 64.21, QED 0.5
Compound (SMILES): C/C(O)=C1/C(=O)N(C)C(=S)N(c2ccccc2)C1=O
InChIKey: KIHRGQIDPVHCKF-CSKARUKUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.32, ALogP 1.61, HBA 4, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCCC2)cc1
InChIKey: OVGFYXIJZVTFSU-FYJGNVAPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.43, ALogP 2.7, HBA 5, HBD 2, PSA 88.38, QED 0.64
Compound (SMILES): C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccco1
InChIKey: YNJKGNQGQJHYDD-QGOAFFKASA-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 303.79, ALogP 3.48, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1cccs1
InChIKey: QGDUBGYCVIHWJG-SFQUDFHCSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 303.46, ALogP 3.18, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)C1COc2ccccc2O1
InChIKey: PFQKZUJMDVQXRX-MHCTUJFUSA-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 366.37, ALogP 2.76, HBA 6, HBD 1, PSA 78.38, QED 0.66
Compound (SMILES): CSc1cc(/C=N/O)c(SC)s1
InChIKey: XEKZXEDRWZTAEU-XBXARRHUSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.36, ALogP 3, HBA 5, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): CC12CCC(C(=O)Nc3cc(Cl)ccc3Cl)(C/C1=N\O)C2(C)C
InChIKey: FEVRAXSZZSFJDH-FYJGNVAPSA-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 355.27, ALogP 4.98, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BKRPHSYZQDBACK-GHXNOFRVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.24, ALogP 2.16, HBA 7, HBD 2, PSA 147.97, QED 0.44
Compound (SMILES): O=C(CC(=O)Nc1cccc(Cl)c1)N/N=C\c1ccccc1
InChIKey: CEUGNDBZLWGECS-WQRHYEAKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.76, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CC(=O)c1ccc(/N=C2\SCCCN2C(=O)C2CCCCC2)cc1
InChIKey: BGIHSGXPJFMBDF-VXPUYCOJSA-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 344.48, ALogP 4.42, HBA 4, HBD 0, PSA 49.74, QED 0.76
Compound (SMILES): COc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1
InChIKey: JTPOSKNTTAKMEN-BMRADRMJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.36, ALogP 3.15, HBA 4, HBD 2, PSA 62.05, QED 0.49
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)cc1
InChIKey: LHZWZXSVKOTJPW-MFKUBSTISA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.58, ALogP 3.47, HBA 6, HBD 1, PSA 80.23, QED 0.44
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIKey: JLXARJZNFFGUJA-BSYVCWPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 3.53, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): COc1ccc(-c2csc(/N=C/N(C)C)n2)cc1OC
InChIKey: VLBHPPNSAFMVJR-OQLLNIDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.38, ALogP 3.05, HBA 5, HBD 0, PSA 46.95, QED 0.63
Compound (SMILES): C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O
InChIKey: ZNWKPASUJMUIJZ-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.48, ALogP 2.24, HBA 9, HBD 2, PSA 99, QED 0.59
Compound (SMILES): CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccccc1
InChIKey: ZPQXCOCXZPFXBJ-QZIGRMKYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.43, ALogP 3.9, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIKey: LMKWQTYCBJLRIX-FCQUAONHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.58, ALogP 2.93, HBA 5, HBD 0, PSA 76.04, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: HTWSFNKBFGMYRT-LGJNPRDNSA-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 428.42, ALogP 4.17, HBA 6, HBD 1, PSA 77.74, QED 0.38
Compound (SMILES): CN1C(=O)CS/C1=N\C12CC3CC(CC(C3)C1)C2
InChIKey: LTAZELVXQRKVBB-SQFISAMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.39, ALogP 2.52, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1
InChIKey: NWHDOHWKAHBSFC-MFKUBSTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 3.05, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)NCCOC
InChIKey: SFCAECFGEDOCOT-GRNPIWNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.52, ALogP 0.82, HBA 9, HBD 1, PSA 111.81, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cccc3ccccc23)c1
InChIKey: SIXFLWKFRHHCFT-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 4.19, HBA 4, HBD 1, PSA 67.53, QED 0.44
Compound (SMILES): O=C(CO)N/N=C/c1ccccc1F
InChIKey: KQOXYPPLPOMDNK-VZUCSPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.18, ALogP 0.27, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: VWXKTDNUMNEURA-NDENLUEZSA-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 373.34, ALogP 2.76, HBA 7, HBD 0, PSA 94.27, QED 0.35
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: VPCDFJXYMFHEFS-RGVLZGJSSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.41, ALogP 2.33, HBA 8, HBD 0, PSA 95.67, QED 0.47
Compound (SMILES): Cc1ccsc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: AIXWIJFUIZOXMI-WOJGMQOQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 311.41, ALogP 3.6, HBA 5, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)Cc1cccc2ccccc12
InChIKey: ABPKXRVOOLUBLZ-BUVRLJJBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.42, ALogP 3.3, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccccc2)c1OS(=O)(=O)c1ccccc1
InChIKey: PKHUIRSALGNROT-PXLXIMEGSA-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 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Br)cc1
InChIKey: NUKBIQFQZZBDSU-VGOFMYFVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.12, ALogP 2.81, HBA 3, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21
InChIKey: DXHWKFUITKTHPA-GIDUJCDVSA-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 256.27, ALogP 0.35, HBA 7, HBD 0, PSA 70, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(/C=N/c3ccc4ccccc4c3)c(O)o2)c1
InChIKey: SHARKGSQBLSOLO-OBRGUKLBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.38, ALogP 5.36, HBA 6, HBD 1, PSA 101.76, QED 0.28
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)CCSc2ccccc2)n(C)c1C
InChIKey: OZTUXCLXLFZABS-ZCXUNETKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.49, ALogP 3.18, HBA 6, HBD 0, PSA 60.66, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1ccc2c(c1)OCCO2
InChIKey: KYXULEBBNJVIEG-VGOFMYFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.25, ALogP -0.22, HBA 5, HBD 2, PSA 103.01, QED 0.44
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: XNIKSQURXMXVDI-KGENOOAVSA-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 421.66, ALogP 4.8, HBA 6, HBD 1, PSA 43.76, QED 0.3
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: YDZRZSALGDUKHO-UVHMKAGCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.33, ALogP 4.05, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
InChIKey: PFCJHUPJDNGGLJ-XSFVSMFZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.43, ALogP 2.54, HBA 4, HBD 2, PSA 79.79, QED 0.33