lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N/N=C/c1ccccn1
InChIKey: SEBDJMZMXXNSIR-UDWIEESQSA-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 305.34, ALogP 2.76, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccnc1
InChIKey: IQWJOVUIMLVYFJ-DNTJNYDQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  32020 nM (pChEMBL 4.494999885559082)
Descriptors: MW 323.31, ALogP 1.78, HBA 8, HBD 0, PSA 91.49, QED 0.4
Compound (SMILES): CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(Br)cc1)c1ccccc1
InChIKey: IQEYGVODKMEIMQ-ATVHPVEESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.26, ALogP 4.42, HBA 4, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CO/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: TVKRDOZXUUNQKC-XMHGGMMESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.78, ALogP 1.34, HBA 9, HBD 1, PSA 136.15, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIKey: WLDTYDRZRRGQAM-BUHFOSPRSA-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 452.54, ALogP 4.1, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): Cc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1
InChIKey: NJCPKBULCCSCOS-XDJHFCHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Cn1cc(/C=N/Nc2ccccc2)c2ccccc21
InChIKey: AJYCMJOGIMSUSG-GZTJUZNOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.32, ALogP 3.62, HBA 3, HBD 1, PSA 29.32, QED 0.56
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccc(O)cc2)n1Cc1ccco1
InChIKey: RTJXYOVVCJGXCS-RGJFUNKGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 3.14, HBA 6, HBD 1, PSA 63.02, QED 0.59
Compound (SMILES): CC(C)/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: WUCWWGZXLBYBJJ-AWNIVKPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.14, ALogP 2.53, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): O=C1C(c2ccccc2)S/C(=N\c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIKey: GXJKSVVWQRWBMW-DQRAZIAOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.5, ALogP 4.38, HBA 5, HBD 0, PSA 66.81, QED 0.64
Compound (SMILES): Cc1ccccc1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: XXFBWOQEDTYGCU-MHWRWJLKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.31, ALogP 3.32, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): CCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O
InChIKey: DIUOINJFAYCKNX-NGYBGAFCSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 307.74, ALogP 2.26, HBA 7, HBD 3, PSA 105.65, QED 0.44
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1
InChIKey: LMSMWGSECLCPJM-QGOAFFKASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.35, ALogP 2.36, HBA 5, HBD 1, PSA 49.75, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIKey: XRVGTTMSNHIHKR-XNLNZBGWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 510.52, ALogP 5.64, HBA 6, HBD 1, PSA 88.43, QED 0.4
Compound (SMILES): CC(=O)OC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: DVHVYQLERBXDRF-VKAVYKQESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.35, ALogP 3.66, HBA 5, HBD 2, PSA 99, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccccc2)c(C)o1
InChIKey: KUDOKAURKQYGKB-PNTUOKEUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 3.33, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Cc1nc(Cl)cc(N/N=C/c2ccc(O)cc2O)n1
InChIKey: VWYCJNQDIVRTFD-MKMNVTDBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.7, ALogP 2.3, HBA 6, HBD 3, PSA 90.63, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nnc(S)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: UBKLOJJFDUTICO-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.34, ALogP 5.45, HBA 6, HBD 1, PSA 56.21, QED 0.34
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)c1cccc(F)c1
InChIKey: KMGQGYCYIOHMTK-RELWKKBWSA-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 = 891250.9 nM (pChEMBL 3.049999952316284)
Descriptors: MW 319.34, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccco4)sc3nc2=O)cc1
InChIKey: KQJRAZHVTXZWNK-ATVHPVEESA-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 395.44, ALogP 2.03, HBA 8, HBD 0, PSA 86.7, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cccnc1
InChIKey: RRQGXKZWPMEIHE-ZVHZXABRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.41, ALogP 3.85, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIKey: WUFSCZGAQIOILP-MHWRWJLKSA-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 270.29, ALogP 2.84, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccn2)cc2c1OCO2
InChIKey: WYZLUHQJJJEUPP-CAOOACKPSA-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 299.29, ALogP 1.58, HBA 6, HBD 1, PSA 82.04, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1ccoc1C
InChIKey: WKONCBQZAFWOMV-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.34, ALogP 2.55, HBA 6, HBD 2, PSA 92.65, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1cccc(NC(=O)c2ccc(C)o2)c1
InChIKey: YMUMOWZENSQDKN-ZVHZXABRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.3, ALogP 4.76, HBA 4, HBD 2, PSA 83.7, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C1c2ccccc2Oc2ccccc21
InChIKey: MOSKSLWSEYIEBF-WSDLNYQXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.37, ALogP 3.49, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(c3ccccc3)S2)ccc1O
InChIKey: JFDJCUVTFVZIGT-VCHYOVAHSA-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 341.39, ALogP 2.7, HBA 6, HBD 2, PSA 83.28, QED 0.66
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: MAAFYYHIGLBPFM-RGVLZGJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.86, ALogP 4.63, HBA 5, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): Oc1cccc(/C=N\Nc2nncc(-c3ccccc3)n2)c1
InChIKey: OFXOHCLOABYIHQ-YVLHZVERSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 2.69, HBA 6, HBD 2, PSA 83.29, QED 0.57
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: DJIIKGZVMKLNLE-OQLLNIDSSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.28, ALogP 2.06, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): CCCCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIKey: NUOOXNHGOIZVBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.37, ALogP 0.77, HBA 6, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21
InChIKey: IOYFMRKLUNOGKT-QOCHGBHMSA-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 415.83, ALogP 4.09, HBA 6, HBD 0, PSA 102.11, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: YWYJUYMGMGBZPD-DARPEHSRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.54, ALogP 2.93, HBA 6, HBD 1, PSA 118.97, QED 0.58
Compound (SMILES): COc1cc(/C=N/Nc2ccc3ccccc3c2)ccc1OC(=O)c1ccco1
InChIKey: AUZTVJWXFRNOKA-BUVRLJJBSA-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 386.41, ALogP 5.11, HBA 6, HBD 1, PSA 73.06, QED 0.22
Compound (SMILES): Cn1/c(=N\NC(=O)C2CCCCC2)sc2ccccc21
InChIKey: RAAAIHSZJVFTCV-BMRADRMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.4, ALogP 2.75, HBA 4, HBD 1, PSA 46.39, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cn1
InChIKey: DIANRYURWBFZAI-RGVLZGJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.34, ALogP 3.01, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)c(O)c1
InChIKey: ORSAHFJXOVNPLN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.38, ALogP 2.87, HBA 5, HBD 1, PSA 73.21, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)Cc1c[nH]c2ccccc12)c1ccc2ccccc2c1
InChIKey: QHZAAMCZSQUDDH-BUVRLJJBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.41, ALogP 4.4, HBA 2, HBD 2, PSA 57.25, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)N2CCN(C=O)CC2)cc1
InChIKey: OPUXTQQENYINGC-QGOAFFKASA-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 346.39, ALogP 0.49, HBA 5, HBD 1, PSA 91.31, QED 0.46
Compound (SMILES): Fc1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: RHRBQMRWXIZZRY-VCHYOVAHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.37, ALogP 3.17, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1\CCc2ccccc21
InChIKey: LAOPSSLLEAESFR-XDJHFCHBSA-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 310.35, ALogP 2.54, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1cccc2ccccc12
InChIKey: NSGQVIVECWCUAU-CPNJWEJPSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 291.35, ALogP 2.87, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)c1O
InChIKey: UUVOCUWHMSYJKZ-RGVLZGJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.39, ALogP 1.63, HBA 8, HBD 2, PSA 114.52, QED 0.35
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C/c1ccccc1O
InChIKey: OMPZIQNGOMQUSO-RGVLZGJSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.34, ALogP 2.47, HBA 5, HBD 2, PSA 83.81, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc(-n2ccnc2)cc1
InChIKey: XMGIVIDOEQWDQZ-CJLVFECKSA-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 332.41, ALogP 3.64, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): COc1cc(/C=N\NC(C)=O)ccc1OC/C=C/c1ccccc1
InChIKey: XIILXFUVGDIQTF-RKXDMJPUSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.38, ALogP 3.26, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(/N=C/c2c(O)ccc3ccccc23)cc1C
InChIKey: MWHFHBMDNXSTEV-RGVLZGJSSA-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 339.42, ALogP 4.84, HBA 5, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2cccs2)c2ccccc2n1
InChIKey: CLOUJJGMPFHDOX-OEAKJJBVSA-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 387.46, ALogP 4.74, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): Clc1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIKey: VBVPJRDJINRONV-CAOOACKPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.71, ALogP 2.6, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nccs2)ccc1O
InChIKey: YVFBHCHPXSDCKT-SDQBBNPISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.27, ALogP 2.2, HBA 7, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccc(Br)s1
InChIKey: YNCSZKXHXVCFKK-OVCLIPMQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.33, ALogP 4.32, HBA 6, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccccc3Br)c(=O)c2c1
InChIKey: KLCOAOOXTJJSMB-AWQFTUOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 385.22, ALogP 3.63, HBA 4, HBD 1, PSA 71.67, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)/C(O)=C/C(=O)c1ccccc1
InChIKey: RPYFKUNJJXTMKJ-PTNGSMBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.31, ALogP 2.96, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: QNKVPKOUDGRDPV-MHWRWJLKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.28, ALogP 2.65, HBA 5, HBD 1, PSA 55.74, QED 0.68
Compound (SMILES): O=C1CS/C(=N\c2ccc(Cl)cc2)N1Cc1ccco1
InChIKey: ZVPBSQJAXFCKGQ-PEZBUJJGSA-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 306.77, ALogP 3.7, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: KVDIIRXMHFUMIU-AWCMJFRQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.47, ALogP 4.61, HBA 6, HBD 2, PSA 92.93, QED 0.14
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1O
InChIKey: VXULPMXECROZSS-LDADJPATSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP -0.32, HBA 6, HBD 3, PSA 103.26, QED 0.29
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
InChIKey: LCADLHMANRRQQG-ZPHPHTNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: BZLZBEQYXYUOKA-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.35, ALogP 1.66, HBA 6, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: ANECNZWQOSKZMB-CVKSISIWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 544.43, ALogP 3.56, HBA 6, HBD 1, PSA 97.3, QED 0.33
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)cc(OC)c1O
InChIKey: PDOHPXFQSLXGKB-MKMNVTDBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.29, ALogP 1.05, HBA 9, HBD 3, PSA 121.98, QED 0.55
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1
InChIKey: YDMKVEVQVPPGCE-PCIKRKQGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 4.36, HBA 6, HBD 2, PSA 95.12, QED 0.32
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])/C(O)=C/C(=O)c1ccccc1
InChIKey: VMEVLMWEKAABDY-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.31, ALogP 1.68, HBA 6, HBD 3, PSA 138.64, QED 0.25
Compound (SMILES): COc1ccccc1N/N=C/c1c(CO)cnc(C)c1O.Cl
InChIKey: AUPNICPHYRHJOF-XIDBHWPPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.32, ALogP 2.04, HBA 6, HBD 3, PSA 86.97, QED 0.58
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1cccc(C)c1
InChIKey: SWEOWLIUIMWNKO-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.4, ALogP 3.32, HBA 3, HBD 2, PSA 45.65, QED 0.52
Compound (SMILES): O=C(/N=C1/c2ccccc2CN1c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: SWWFKHJWEWJOIK-XDOYNYLZSA-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 357.37, ALogP 4.2, HBA 3, HBD 0, PSA 75.81, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: RFYHZLAPBIYWOM-YDZHTSKRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.47, ALogP 2.93, HBA 7, HBD 1, PSA 106.95, QED 0.35
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21
InChIKey: IHJRLNBTPLXJDI-SRFURKKRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.41, ALogP 3.07, HBA 6, HBD 1, PSA 72.42, QED 0.43
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1
InChIKey: RFHJSTXFEFMTKN-XNTDXEJSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 320.33, ALogP 1.69, HBA 6, HBD 1, PSA 114.56, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: RHETVRFFCYIAJA-LUOAPIJWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.86, ALogP 4.47, HBA 5, HBD 2, PSA 71.31, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C1CC1
InChIKey: FGGJJOOXWASQDL-WLRTZDKTSA-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 283.67, ALogP 1.81, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): COc1ccccc1NC(C)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1
InChIKey: BPRUALHCBVHCOB-CVKSISIWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.38, ALogP 4.99, HBA 5, HBD 2, PSA 71.95, QED 0.33
Compound (SMILES): Cc1ccc(/C=N\Nc2cnnc(O)c2Cl)cc1
InChIKey: MVSNMQXIQQNOLO-NSIKDUERSA-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 262.7, ALogP 2.59, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
InChIKey: YNLIUTNBQUFIQS-JWGURIENSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.46, ALogP 2.7, HBA 5, HBD 4, PSA 115.73, QED 0.21
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: KHHMXOKMLJWHIC-WSDLNYQXSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.84, ALogP 3.07, HBA 6, HBD 2, PSA 122.93, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nonc2C)ccc1O
InChIKey: TXCPHLKQHIHYTK-AWNIVKPZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 23535 nM (pChEMBL 4.630000114440918)
Descriptors: MW 276.25, ALogP 0.86, HBA 7, HBD 2, PSA 109.84, QED 0.63
Compound (SMILES): COc1ccc(/C=N/Nc2nonc2N)cc1OC
InChIKey: BXNHKHPZVOICLM-AWNIVKPZSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 263.26, ALogP 1.11, HBA 8, HBD 2, PSA 107.79, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)cc1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: ZJOYFHGVNOLYEI-CNHKJKLMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.07, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CNc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(OC)cc1
InChIKey: BYKZWHGBUSBOMR-RGVLZGJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.37, ALogP 2.8, HBA 6, HBD 1, PSA 67.99, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccn1
InChIKey: BMIZUEFTIASSIG-UDWIEESQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.36, ALogP 2.22, HBA 5, HBD 2, PSA 92.68, QED 0.63
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1Cl
InChIKey: DNHORHASBCVNLW-FOKLQQMPSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10088 nM (pChEMBL 5)
Descriptors: MW 477.01, ALogP 4.72, HBA 8, HBD 1, PSA 85.7, QED 0.26
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1O
InChIKey: VJOBWYJYCQAWAG-VXLYETTFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.33, ALogP 0.56, HBA 6, HBD 3, PSA 112.91, QED 0.42
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O
InChIKey: SFXLNOZIEDRHBR-GIJQJNRQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 296.33, ALogP 1.92, HBA 4, HBD 1, PSA 69.97, QED 0.51
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)Cc1cccs1
InChIKey: RFAMLHRDHGBXBK-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 373.52, ALogP 3.26, HBA 4, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2ncccc2c1
InChIKey: JIGHIAFVRABHKK-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.33, ALogP 3.56, HBA 4, HBD 2, PSA 65.96, QED 0.45
Compound (SMILES): C(=N/N1CCN(c2ccccc2)CC1)\c1ccccc1
InChIKey: XZYJPHYLXJIQNL-OBGWFSINSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.36, ALogP 2.84, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): COc1ccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: QLYCWARXMXOREA-XDHOZWIPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.38, ALogP 2.29, HBA 5, HBD 1, PSA 63.16, QED 0.63
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]cnc3c4cc(C)ccc4nc2-3)c(OC)c1OC
InChIKey: ROWNDTCBFJDNAU-YSURURNPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.84, HBA 7, HBD 2, PSA 93.65, QED 0.38
Compound (SMILES): O=C(N/N=C/c1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O)c1ccccc1[N+](=O)[O-]
InChIKey: PHHWQKPVVPRABW-UVHMKAGCSA-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 496.41, ALogP 4.13, HBA 8, HBD 2, PSA 131, QED 0.23
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: PWGQSWHPKPVSJP-KGENOOAVSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  74240 nM (pChEMBL 4.129000186920166)
Descriptors: MW 353.42, ALogP 3.07, HBA 5, HBD 1, PSA 63.16, QED 0.64
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1
InChIKey: MRSIYRACITXUGL-MSUUIHNZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 2.99, HBA 4, HBD 0, PSA 43.59, QED 0.73