lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIKey: PLIJAKPQBUOMQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.52, ALogP 4.26, HBA 5, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): CC1(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1
InChIKey: KJWBWDILNQKNGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.08, ALogP 5.33, HBA 4, HBD 1, PSA 71, QED 0.55
Compound (SMILES): COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)Nc4cccc(F)c4)cc3)S2(=O)=O)cc1
InChIKey: REFILTOBUUIFKC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.52, ALogP 4.19, HBA 5, HBD 1, PSA 92.78, QED 0.57
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1
InChIKey: KZMWLYBTPPVVQK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.61, ALogP 3.47, HBA 5, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): C[C@H](C(O)c1ccccc1)N(C)C(=O)CN
InChIKey: RASDPMXCBLHKCI-PKEIRNPWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.29, ALogP 0.53, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCc3ccccc32)cc1
InChIKey: DSKTXPWJOWLSEC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.56, ALogP 5.21, HBA 4, HBD 0, PSA 46.09, QED 0.41
Compound (SMILES): CCOC(=O)c1cccc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)c1
InChIKey: ZXCYVSOVPQVDND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.54, ALogP 4.33, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)c1
InChIKey: YJDDILOHSCXHDD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.89, ALogP 4.65, HBA 6, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): COCCn1c(=O)cnc2cnc(N3CCOCC3)nc21
InChIKey: DJSAPMCUANCYCF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.31, ALogP -0.33, HBA 8, HBD 0, PSA 82.37, QED 0.76
Compound (SMILES): CC1=CC(=O)OC1Cc1ccc2ccccc2n1
InChIKey: TUHWOPISQPWMOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.27, ALogP 2.65, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CSCc3ccccc3Cl)CC2)c1
InChIKey: LKCBHLWPAJLDPC-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 388.96, ALogP 4.54, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCC(=O)N1c2nc(-c3ccco3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIKey: WPVCVEYAZWCIDZ-SJORKVTESA-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 382.51, ALogP 4.9, HBA 5, HBD 0, PSA 64.16, QED 0.76
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: OUQSOPKGCCRDGG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 507.59, ALogP 3.6, HBA 5, HBD 0, PSA 78, QED 0.54
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.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-RDRKLIOFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1
InChIKey: NGMMTBCOZCFOIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.33, ALogP 2.35, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)c1ccc[nH]1
InChIKey: TYPVGCWHKKWHLB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.29, ALogP 2.42, HBA 4, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: QNRXKDGGIGYNEU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.84, ALogP 3.7, HBA 5, HBD 1, PSA 86.37, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: RHGFJUMPBFKMEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.48, ALogP 4.38, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.34, ALogP 7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCOc1ccc(-n2nc(CO)c(C(=O)NCc3cccs3)n2)cc1
InChIKey: ACANDFXINHHOGT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.42, ALogP 2.15, HBA 7, HBD 2, PSA 89.27, QED 0.68
Compound (SMILES): Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccc(CO)o3)cc12
InChIKey: HWDFAHKJNADKKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.46, ALogP 4.39, HBA 6, HBD 1, PSA 62.39, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3ccc(Cl)cc3)sc1CC2
InChIKey: MJNPLQJFUDZGCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.86, ALogP 4.82, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2S1
InChIKey: KYAKTMQWNPSOIE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.41, ALogP 5.63, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCc1nn(C(C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc3occc3n12
InChIKey: RXTDIZCVDBDJHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.48, ALogP 3.73, HBA 7, HBD 0, PSA 75.99, QED 0.44
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12)Nc1ccccc1
InChIKey: BUJWWFZRBNRADJ-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 456.53, ALogP 3.64, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NVXADGOQGPIPIO-FFKLWYQYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 643.75, ALogP 9.85, HBA 3, HBD 0, PSA 29.54, QED 0.17
Compound (SMILES): CCCc1nnc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)s1
InChIKey: DXDUOSLFEZDBHM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.53, ALogP 3.53, HBA 9, HBD 1, PSA 98.48, QED 0.46
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)cn2C)c1
InChIKey: LINPRXIWFBEYIG-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 435.55, ALogP 2.39, HBA 6, HBD 1, PSA 89.87, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc1
InChIKey: DLBWJHZOHZSDND-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.55, ALogP 4.54, HBA 7, HBD 3, PSA 105.24, QED 0.37
Compound (SMILES): Cc1cn(C)c(CC(=O)N2CCN(c3ccccc3F)CC2)c1C(=O)O
InChIKey: NYUFVZXHAIQXTC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.4, ALogP 2.06, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3[nH]nc(C)c3c(=N)n2-c2ccccc2Cl)cc1
InChIKey: MIKFFLURWJHWMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.97, ALogP 3.91, HBA 6, HBD 3, PSA 99.45, QED 0.3
Compound (SMILES): Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)o2)c1
InChIKey: XJYZMVCCVQFYOI-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 = 1584893.2 nM (pChEMBL 2.799999952316284)
Descriptors: MW 440.5, ALogP 5.02, HBA 7, HBD 0, PSA 78.67, QED 0.42
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: NOHSUTXEGSPJKS-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 463.45, ALogP 4.34, HBA 10, HBD 1, PSA 134.67, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: CNSMNEYJWVTEJI-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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.56, ALogP 3.78, HBA 8, HBD 0, PSA 109.54, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: DZBDVQYIEFNFOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.9, ALogP 5.05, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1
InChIKey: JDOIAKIQEOSFJT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.87, ALogP 4.73, HBA 6, HBD 1, PSA 78.27, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)c(F)c1F
InChIKey: GSKKXEPHEYRBIZ-FEVNIDIWSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 530.56, ALogP 5.79, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): COCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: CYAQAHNFNJECPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.32, ALogP 4, HBA 6, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)cc1C
InChIKey: JLKQODFHOQNLDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.48, ALogP 2.86, HBA 6, HBD 1, PSA 85.99, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc(OC)c1OC
InChIKey: PSEPCAVHMLONEU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.39, ALogP 2.6, HBA 8, HBD 1, PSA 97.89, QED 0.85
Compound (SMILES): CC(NC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1)c1ccccc1
InChIKey: YBKAOEBVNMBYQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.49, ALogP 5.04, HBA 4, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: HPMWTFVYNVHVPH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.56, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(C)=O
InChIKey: NXLUADLSFCSQBK-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 0.48, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(-c3nc4ccc(C)cn4c3NC3CCCCC3)cc2OC)cc1.O=C(O)C(F)(F)F
InChIKey: QWMGLTFXUJIWGB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.58, ALogP 6.74, HBA 5, HBD 1, PSA 47.79, QED 0.36
Compound (SMILES): Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c1
InChIKey: VFSVKVQMZDJFQX-NBVRZTHBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.52, ALogP 5.78, HBA 7, HBD 0, PSA 80.28, QED 0.32
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1
InChIKey: DWSOLJXYQKQURY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.07, ALogP 4.27, HBA 4, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): CCc1nnc(SCc2nc(-c3ccc(OC)c(OC)c3)oc2C)c2cc3sc(C)cc3n12
InChIKey: JBNKVXBDGIUFMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.62, ALogP 6.09, HBA 9, HBD 0, PSA 74.68, QED 0.26
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)c(C)c1
InChIKey: JKUAYJSYPMLKMU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 4.88, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Br)o1
InChIKey: QVSWTRNCZXJAQM-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 314.57, ALogP 3.63, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CC(C)(C)CN(C)C)c2n1
InChIKey: LTVHSCOTXCKQKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.55, ALogP 3.23, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): Cc1cc(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)ccc1Cl
InChIKey: WRNNDIBOYHZRFW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 439.99, ALogP 5.32, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): CC(C)CN1CCc2nc(Nc3ccc(F)cc3F)ncc2C1
InChIKey: RYJXRQRQBRDLPT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.37, ALogP 3.51, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): O=c1c(=O)n(Cc2ccc(Cl)cc2)ccn1Cc1ccc(F)cc1
InChIKey: NAKZZNXVNZFKPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.77, ALogP 2.9, HBA 4, HBD 0, PSA 44, QED 0.68
Compound (SMILES): CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2c1=O
InChIKey: PIEATZYHILHHBL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.86, ALogP 2.65, HBA 4, HBD 3, PSA 108.13, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: ZBJBTPRLYOBPFR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COCCN(Cc1cccs1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C
InChIKey: HIAIUDCAKFICQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.53, ALogP 3.86, HBA 6, HBD 0, PSA 72.64, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCCCC(=O)O)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: MSYMJUVDHOZRKA-ZHZULCJRSA-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 = 4159 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.64, ALogP 4.23, HBA 8, HBD 1, PSA 110.21, QED 0.21
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC
InChIKey: RTLBXDGYGFNHOT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.41, ALogP 3.78, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3c2COc2ccc(F)cc2-3)cc1
InChIKey: HCKWRZHWIGYKPU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.42, ALogP 6.12, HBA 3, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): CC(=O)O.Cc1cc(C)c(S(=O)(=O)n2cc(C(C)C(N)C(=O)O)c3ccccc32)c(C)c1
InChIKey: ZBTGJANMWQYPPQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.5, ALogP 3.32, HBA 5, HBD 2, PSA 102.39, QED 0.68
Compound (SMILES): COc1cccc(-n2c(SCc3cccc(C)c3)nc3c([nH]c4ccccc43)c2=O)c1
InChIKey: OCWZIFGNFQURRN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 5.48, HBA 5, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): COc1cc(Cn2c(=O)sc3ccccc32)ccc1OC(C)C
InChIKey: HZQYNQQWCFNTRH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.42, ALogP 3.91, HBA 5, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2C)o1
InChIKey: JEAZGAFRTMUSHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.77, ALogP 4.59, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Nc1ccc(/N=N\c2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)O)cc12
InChIKey: TZXHCHLXKLYXEN-IZHYLOQSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.46, ALogP 5.46, HBA 6, HBD 3, PSA 125.34, QED 0.23
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: RMCLHKPTRGPHLO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.5, ALogP 5.17, HBA 5, HBD 0, PSA 44, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1ncn(-c2ccccc2)n1
InChIKey: PUZNHODROJMGJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 2.53, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: VLGZIOCSTOWUFA-MRXNPFEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.44, ALogP 2.01, HBA 8, HBD 0, PSA 82.37, QED 0.65
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)c21
InChIKey: CYFYPJGPCFKKBV-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 538.44, ALogP 3.93, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)n1
InChIKey: NDHUFNYOQLHTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.58, ALogP 4.21, HBA 6, HBD 2, PSA 110.28, QED 0.54
Compound (SMILES): Nc1c(-c2cccc(Cl)c2)cnn1-c1ccccc1
InChIKey: BHBGGHCMFRKDHY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.74, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): CCc1ccc(-c2nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n[nH]2)cc1
InChIKey: QYFDUOCDXQWVMC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.55, ALogP 2.16, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=C1CC2OC2(C)CCC2[C@@H]1CC2(C)C
InChIKey: AMTSLHRSERHBCF-YAJDGLSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.33, ALogP 3.55, HBA 1, HBD 0, PSA 12.53, QED 0.44
Compound (SMILES): COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1O
InChIKey: DUQQYRKRLRFGFZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 50160 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.42, ALogP 1.85, HBA 7, HBD 3, PSA 127.95, QED 0.65
Compound (SMILES): O=C(CSCc1nc2cccnc2n1C1CCCCC1)NCc1cccc(Br)c1
InChIKey: DLAMKLCSOGQKFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.44, ALogP 5.25, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(CC(C)C)C2)CC1
InChIKey: AIYGXVAILPSINZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.48, ALogP 3.27, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: JSVQQJGSUDYBKB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2cnc(O)c(O)c2)cc1
InChIKey: YAEIFDMGOZPQFZ-PFONDFGASA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.29, ALogP 1.56, HBA 7, HBD 3, PSA 138.23, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1
InChIKey: RZXSHJQPKTUJCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.93, ALogP 5.7, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: KDKKLPZQHGQHRV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.44, ALogP 4.89, HBA 6, HBD 1, PSA 94.36, QED 0.36
Compound (SMILES): Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: DNYNVTKUUQGINH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.95, ALogP 4.85, HBA 5, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2C#N)cn1
InChIKey: YIFJQOSOEFTEHM-UHFFFAOYSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8