lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3C)C2=O)c1
InChIKey: VGRCYJRHIFKFSB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 3.42, HBA 6, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-CJPIRBFGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc1
InChIKey: RVBDYWGNAZJVQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 3.85, HBA 5, HBD 1, PSA 87.91, QED 0.81
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: SAWHRHMIGZCUFS-YZTXTRLJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 772.89, ALogP 7.16, HBA 12, HBD 1, PSA 141.6, QED 0.04
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(Br)cc1
InChIKey: UQILDYXMCYUCGV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.26, ALogP 5.21, HBA 4, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCC(C(=O)OCc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIKey: ZSSZQJISUUOZJJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 2.7, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C(OC[C@@H](O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1
InChIKey: LOCIRYVNCDHNRF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.62, ALogP 5.7, HBA 6, HBD 3, PSA 112.66, QED 0.25
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21.C[C@H](N)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O
InChIKey: OVMCXOXPVJBUSU-SQWFREPVSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1
InChIKey: OXVVRVKXVMATLN-RAXLEYEMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.6, ALogP 4.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)C[C@@H](O)C3[C@](C)(CO)[C@H](O)[C@@H](O)C[C@]34C)[C@H]12
InChIKey: PRAUVHZJPXOEIF-OWUPTRMZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): COc1cc(C(=O)NC(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC
InChIKey: SIUMFUGOFYRJIX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.38, ALogP 5.79, HBA 6, HBD 2, PSA 89.91, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: UYFPFKNRBSYCON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.55, ALogP 4.43, HBA 6, HBD 2, PSA 101.05, QED 0.52
Compound (SMILES): CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1
InChIKey: LMXUYAVNGNMYOA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.55, ALogP 4.43, HBA 6, HBD 0, PSA 74.3, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: NGIYYMMYYSHHCL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.48, ALogP 4.24, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1
InChIKey: AFOZGXNPMRFVPR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.51, ALogP 5.54, HBA 2, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1
InChIKey: FAXHEXUEWFLPAB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 388.49, ALogP 2.27, HBA 5, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1
InChIKey: LBDYIULRQFPZCG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.4, ALogP 4.8, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)Cc1csc(COc2cccc(C)c2)n1
InChIKey: NKENYBFWEHOGRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.49, ALogP 4.61, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc32)cc1
InChIKey: FAUGFTJVBGODPJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.62, ALogP 4.55, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C3=O
InChIKey: PJIJHBVTKCTXOK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.44, ALogP 4.28, HBA 6, HBD 1, PSA 89.21, QED 0.51
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccc(F)cc1
InChIKey: PGXIOIQNPSOUOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.59, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): CCCc1nn2cc(-c3ccc(C)c(C)c3)nc2s1
InChIKey: QMJAQSRKWCSLKL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.39, ALogP 4.03, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: PYXLMBZKGJVRMV-WCXQWMLDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 479.6, ALogP 2.92, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: LRBFOZKFZIWXDV-LZCXECNNSA-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 465.02, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C(C)(C)C)cc3)sc2c1
InChIKey: PEAUFIIENZKHDY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.57, ALogP 6.59, HBA 4, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1cccc(C)c1
InChIKey: BKAHTXKKKKLMBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 447.6, ALogP 5.19, HBA 5, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(O)cc1
InChIKey: ICDMLAQPOAVWNH-HAAQQRBASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 431.66, ALogP 6.45, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Br)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: NXYCWCKUGYOTCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.31, ALogP 5.18, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): CC(=O)c1ccc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIKey: UWRKNUHLIMKYAG-FKTIWSFWSA-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 435.57, ALogP 6.47, HBA 2, HBD 0, PSA 37.38, QED 0.34
Compound (SMILES): O=C(CCOc1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: IKACTTBPCJPDMP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.47, ALogP 4.83, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1C
InChIKey: QHYZEGUSTPMRTK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.46, ALogP 2.07, HBA 4, HBD 2, PSA 95.16, QED 0.87
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc21
InChIKey: QMBIHWPGDYXDIT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 6, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: DKQSPIGXWJGMKW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.52, ALogP 2.85, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1
InChIKey: ZTMDVTXFGUWPEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.43, ALogP 5.35, HBA 5, HBD 0, PSA 65.74, QED 0.33
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: ZZDAVRATEJNMKZ-INIZCTEOSA-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 289.38, ALogP 1.55, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: DSZOJQXTCLXHNQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.38, ALogP 2.61, HBA 4, HBD 0, PSA 28.85, QED 0.84
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN(C)C)c2n1
InChIKey: VNHNMSDTKMENIT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 3.98, HBA 6, HBD 1, PSA 58.87, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC2=NC(c3cccc(F)c3)CC(=O)N2)cc1
InChIKey: KRQBHCAFUNACJQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.42, ALogP 3.47, HBA 3, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\OCC[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1OC(C)=O
InChIKey: NTCLVKQZBMNHRK-LWJFIBGYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 511.52, ALogP 1.41, HBA 12, HBD 0, PSA 145.25, QED 0.09
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc2ccc(C)nc12
InChIKey: KYFNIJBTYYJDEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.37, ALogP 4.19, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C1CCN(CCc2ccccc2)CCN1C(CSc1ccc(Br)cc1)Cc1ccccc1
InChIKey: LIPXDRRTIGUPAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.54, ALogP 5.93, HBA 3, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): CCc1ccc2nc(N3CCC(C(=O)O)CC3)sc2c1
InChIKey: HEGMJNBQUOZZAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.39, ALogP 3.16, HBA 4, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cccc(C)c3)o2)cc1
InChIKey: VCOQANZUMMRDSI-XMHGGMMESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.43, ALogP 4.98, HBA 5, HBD 1, PSA 92.33, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: BQCSWGGGZZTSDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 570.57, ALogP 5.5, HBA 6, HBD 1, PSA 64.85, QED 0.34
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccc(Cl)cc2)C1
InChIKey: MXHDFRPGNGNUON-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.39, ALogP 5.49, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): CCc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1
InChIKey: KHMWRRAAAOTEGQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.53, ALogP 3.28, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): C=CCc1ccccc1OCC(O)CN[C@]1(C)CCCC(C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-ZSHKSDETSA-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 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: HPRFQHGWMAWFQS-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2245, AID2504]
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 303.34, ALogP 1.86, HBA 6, HBD 1, PSA 87.21, QED 0.8
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: FTEBWIBRQIFYOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21
InChIKey: RJUYIWJMAZMISF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.85, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccco2)CC1
InChIKey: PREYWBZSPGREMM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.97, ALogP 3.48, HBA 5, HBD 1, PSA 91.98, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)oc2ccc(Br)cc12
InChIKey: DRXRCLHQSFRYQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.17, ALogP 4.03, HBA 3, HBD 1, PSA 55.38, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2)c1C
InChIKey: QTVVRRXUJFMWFV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.55, ALogP 5.9, HBA 6, HBD 1, PSA 78.79, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1
InChIKey: APLCDUPZXZIXHB-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.22, ALogP 4.22, HBA 5, HBD 0, PSA 65.49, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: KJUIOCDSSKKREC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.88, ALogP 3.33, HBA 6, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)n1
InChIKey: SOHIGRBDOAXAHK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.94, ALogP 5.73, HBA 6, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1)c1ccccc1
InChIKey: WLDXLJMMCVVAKH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.57, ALogP 5.21, HBA 6, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): CC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1
InChIKey: BUYRKLHNULTZIP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.24, ALogP 2.23, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccc(F)cc3)cc12
InChIKey: HGGZYKKSGSWPSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 4.08, HBA 4, HBD 2, PSA 60.5, QED 0.7
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XECIGFKOOKPZGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 5 (S1P5). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.29, ALogP 6.63, HBA 2, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NC3CCCCC3)c2n1
InChIKey: JWBNMSFJJXEKCG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.47, ALogP 3.52, HBA 5, HBD 1, PSA 81.06, QED 0.64
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: QQKLYZSVBYUXRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.47, ALogP 4.11, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1SCc1ccccc1F
InChIKey: UTRHKQDFYWHDPO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.36, ALogP 5.96, HBA 6, HBD 0, PSA 73.31, QED 0.31
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC3CCCC3)cc12
InChIKey: MNLSXMZPUREYAR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.49, ALogP 4.29, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCC(NC(=O)Nc1cc(OC)ccc1OC)c1c(-n2cccc2)sc2c1CCN(CC)C2
InChIKey: CAPMBDOURMKUGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.62, ALogP 5.21, HBA 6, HBD 2, PSA 67.76, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
InChIKey: AFBRUWRUQMDKEA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 549.03, ALogP 3.95, HBA 7, HBD 2, PSA 111.43, QED 0.28
Compound (SMILES): Cc1cc(C)cc(N2C(=O)N(CC(=O)c3ccc(Br)cc3)c3ccccc3S2(=O)=O)c1
InChIKey: HJMYIUHNCXCDCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.39, ALogP 5.08, HBA 4, HBD 0, PSA 74.76, QED 0.47
Compound (SMILES): CCOc1cccc(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)c1
InChIKey: OYXXUEXPYMSEGM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 3.48, HBA 4, HBD 0, PSA 63.68, QED 0.71
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: MIQLCZCQZYEJQT-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.42, ALogP 1.95, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): COc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1OC
InChIKey: DHQIMCDUZZHFPU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.33, ALogP 3.53, HBA 7, HBD 0, PSA 87.59, QED 0.52
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1
InChIKey: HWKKZCHYRYRTDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 2.17, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cc(C)n1
InChIKey: IYZQGLNWAUPPPQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.39, ALogP 3.08, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Br.Br.c1cc(Cc2cnc[nH]2)ccn1
InChIKey: CYNKWHIKNDIVDR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: ZUKTYHOVEQVZPF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1cc2ccccc2cc1O
InChIKey: DBYOJRHWEJEBCL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.32, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: UZBZTTPBOPTMDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 3.94, HBA 5, HBD 2, PSA 118.57, QED 0.5
Compound (SMILES): CCN1CCN(C(c2ccccc2Cl)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: OXILOGNUFKSAJU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.95, ALogP 2.89, HBA 6, HBD 1, PSA 57.94, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)c1
InChIKey: JHUPVXLRGRANSC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 404.88, ALogP 3.87, HBA 6, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-VIFPVBQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1.[I-]
InChIKey: IHTCZSNKQINGDD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): Cc1nc(N2CCCC2)ncc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YGPPKVCCYPZHHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.9, ALogP 3, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)ncn3n2)cc1
InChIKey: JOELCEFLICVXEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.4, ALogP 1.28, HBA 8, HBD 1, PSA 103.41, QED 0.53
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-RYACRXIZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21