lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIKey: LUBJMUYXZUMIEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.5, ALogP 3.64, HBA 4, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: ILYHISHVCYUTBW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 450.94, ALogP 2.97, HBA 5, HBD 2, PSA 101.57, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: ZMBBSWIXQGKADT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.34, ALogP 2.51, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC
InChIKey: CSHHQVZJYCWYAX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.53, ALogP 3.8, HBA 9, HBD 2, PSA 112.42, QED 0.46
Compound (SMILES): CCOc1ccccc1CNC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: DHPATXUUOOHGCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.98, ALogP 5.58, HBA 5, HBD 1, PSA 69.29, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)c4ccc(Br)o4)c(C)n3n2)cc1
InChIKey: JFXVRMWROKLHGD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.34, ALogP 4.1, HBA 7, HBD 1, PSA 81.66, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: FBFISYMGQUXGNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.56, ALogP 4.08, HBA 7, HBD 2, PSA 104.65, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccs2)ncn1
InChIKey: DWTBWDARXYVQNM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIKey: YOHQSPBHMGHOCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.42, ALogP 4.64, HBA 7, HBD 1, PSA 120.39, QED 0.33
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1
InChIKey: KEDQRFFAYATDGT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.63, ALogP 5.36, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1
InChIKey: UZLVWFBPDXMRGC-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 404.56, ALogP 5.49, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)c(OC)c1
InChIKey: OAWBBIQCFBMSDY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.39, ALogP 5.67, HBA 5, HBD 1, PSA 60.45, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3
InChIKey: YVARRMRHNHPTMF-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 415.44, ALogP 2.66, HBA 6, HBD 1, PSA 106.28, QED 0.77
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: HRTGXYRKXVXFFP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 565.48, ALogP 5.96, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1
InChIKey: KKUJUVOEUPSRQJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: YHQUHBOVRPXHKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.38, ALogP 4.4, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIKey: GTVGTXJUEBOANN-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 451.91, ALogP 3.03, HBA 7, HBD 0, PSA 90.21, QED 0.59
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2cc3ccccn3n2)c1
InChIKey: CIRZSFXXJPEOKF-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 325.37, ALogP 3.38, HBA 5, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CSc1ccc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: JVECDXYYLCBMHQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 379.49, ALogP 3.56, HBA 8, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4cccc(Cl)c4C)c(N)c3cc2C1
InChIKey: OMPYHHDQMJFIRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.94, ALogP 4.47, HBA 5, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C
InChIKey: SFROBAKDWBZONM-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 = 6847 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.41, ALogP 1.39, HBA 8, HBD 2, PSA 121.42, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)[C@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1
InChIKey: GKKIPFMPCBTSQL-NBOOZHPXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 689.85, ALogP 3.07, HBA 9, HBD 3, PSA 174.04, QED 0.3
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(Cc3cccs3)c2n1
InChIKey: KYTWESVWEZNHHD-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 287.35, ALogP 1.36, HBA 7, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CC(=O)c1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1
InChIKey: RERBCQMGMFMJFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.8, ALogP 3.14, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1
InChIKey: JUKHGJTWCYQHOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.79, ALogP 4.71, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIKey: SZGKOSINBMONOL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.93, ALogP 4.29, HBA 8, HBD 1, PSA 102.66, QED 0.41
Compound (SMILES): C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: XZTUSOXSLKTKJQ-CSPOUQCHSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.52, ALogP 3.6, HBA 4, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): NCCCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIKey: WAEIMOCPASQBSR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)N2CCC(c3noc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)n3)CC2)cc1
InChIKey: KAFCCFBCJGGVER-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 510.62, ALogP 3.94, HBA 7, HBD 0, PSA 105.84, QED 0.47
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CC(C)C)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: USRCYEHOPBHQFB-WWSYDQNHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 780.02, ALogP 1.8, HBA 9, HBD 9, PSA 258.15, QED 0.07
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: IKEONWKNMHGLLV-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 27170 nM (pChEMBL 4.570000171661377)
Descriptors: MW 266.3, ALogP 3.43, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CCN(C(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccc(OC)cc1
InChIKey: XGRJUASBPUPKQV-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4849 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.51, ALogP 4.02, HBA 7, HBD 0, PSA 80.93, QED 0.55
Compound (SMILES): COc1ccc(CSc2nc3cccnc3[nH]2)cc1
InChIKey: DOQSEUFKJUXHSX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: FUJGCXYIMMYEKV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.9, ALogP 4.39, HBA 3, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3C(=O)OC)o2)cc1
InChIKey: NHSWMDLSRPOYST-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 393.44, ALogP 4.85, HBA 5, HBD 1, PSA 77.77, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc(F)cc2Cl)C1
InChIKey: PZFJKUSIKIRBSJ-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 518.4, ALogP 4.61, HBA 6, HBD 0, PSA 64.31, QED 0.4
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccccc1C(F)(F)F
InChIKey: KPTNZRIVAJCXMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.31, ALogP 4.39, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1
InChIKey: UHHYSQMJCZGYLK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.46, ALogP 4.07, HBA 4, HBD 1, PSA 43.26, QED 0.77
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIKey: FMNYRQHVNJEZCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.81, ALogP 5.3, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): C=C[C@@H](C1=CC(=O)C(OC)=C(OC)C1=O)c1ccccc1
InChIKey: LJEJBLOFFDLRIH-GFCCVEGCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc(F)cc1F
InChIKey: FSKPSQDYVQREKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.35, ALogP 5.19, HBA 5, HBD 1, PSA 68.27, QED 0.53
Compound (SMILES): Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)o2)cc1
InChIKey: FYJXZMDETZKTGL-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 419.87, ALogP 5.96, HBA 6, HBD 1, PSA 84.22, QED 0.4
Compound (SMILES): COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)C2C1
InChIKey: GAPWCQHXCIXKLV-ZCVJMPHPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.66, ALogP 6.73, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CN(CCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1)C(=S)NCCCc1cnc[nH]1
InChIKey: QYMZWBJVJVDZDT-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 535.94, ALogP 5.06, HBA 4, HBD 2, PSA 60.08, QED 0.26
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: KREMSENGQQZOTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.41, ALogP 4.04, HBA 7, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(-c4ccccc4)c3n2)c1
InChIKey: FRUSYUAARLNXAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(N)=O)sc2c1
InChIKey: ZPCFTOWZGZASGR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.49, ALogP 3.2, HBA 6, HBD 2, PSA 94.31, QED 0.61
Compound (SMILES): O=C(O)CCCCCC[C@@H]1C(=O)NC(=O)N1CC[C@@H](O)C1CCCCC1
InChIKey: ZIDQIOZJEJFMOH-HZPDHXFCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.47, ALogP 2.66, HBA 4, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2ccc(C(C)C)cc2)c2ccccc21
InChIKey: AEYZZIZNISPVTA-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 351.45, ALogP 4.03, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)[nH]cc2C)cc1
InChIKey: JBSVFZOOFOGUJQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 289.36, ALogP 2.12, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: WQPCOJSSGLDXCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.62, ALogP 1.86, HBA 9, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: DYSNRPQFFXAEKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.34, ALogP 6.61, HBA 4, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): COc1ccc2c(Sc3ccc(C)cc3)c(C(=O)NCc3ccc(F)cc3)[nH]c2c1
InChIKey: YZJZWDXXJJIPPI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 420.51, ALogP 5.71, HBA 3, HBD 2, PSA 54.12, QED 0.42
Compound (SMILES): CC(CCC(=O)O)C1CCC2C3CC[C@H]4CC(O)CC[C@@]4(C)C3C=C[C@]12C
InChIKey: FEGCPHIPSRBREU-CUUFNTEYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.57, ALogP 5.28, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1C(F)(F)F
InChIKey: KKDKNWSEIHOMLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.47, ALogP 3.8, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): N#C[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: LMDBIYXDSSGXSI-CQSZACIVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.34, ALogP 2.37, HBA 4, HBD 2, PSA 84.56, QED 0.85
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: NVXOWMGJLXKGJL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.5, ALogP 4.67, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1
InChIKey: UKNKFYWZJHMEJI-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 319.36, ALogP 4.06, HBA 5, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc(OC)c1
InChIKey: NSUAALIQDPWVHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.53, ALogP 4.64, HBA 4, HBD 2, PSA 80.42, QED 0.64
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)C(=O)Nc1ccc(F)cc1
InChIKey: VIAODQUAHBWNRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.4, ALogP 1.35, HBA 5, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@@H]12
InChIKey: OSKSRZJTOIVWJT-HHLLVUEASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.52, ALogP 1.86, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): O=C(NC(=S)N1CCCC1)c1ccccc1F
InChIKey: CWVLZELYPCUJSE-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 252.31, ALogP 1.94, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C(C)C)cc3)c3nc(C)ccc3c2=O)cc1
InChIKey: KSRCJWPFZGFAGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.54, ALogP 5.01, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)c2oc(=O)cc(C)c12
InChIKey: BXRFXZIJLYPWMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.45, ALogP 3.44, HBA 5, HBD 1, PSA 56.92, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)nc4ccccc43)nn12
InChIKey: ZDQXRFOIIJEWJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 597.7, ALogP 5.33, HBA 11, HBD 1, PSA 117.69, QED 0.16
Compound (SMILES): COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
InChIKey: VPHPQNGOVQYUMG-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.44, ALogP 3.77, HBA 4, HBD 0, PSA 34.59, QED 0.8
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@H]12
InChIKey: VDUYGOUTHMQIGF-SNQZHLECSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.51, ALogP 1.45, HBA 8, HBD 2, PSA 117.89, QED 0.28
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NC(C)(C)C
InChIKey: VNECKDAPRCOLHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.34, ALogP 1.98, HBA 5, HBD 1, PSA 68.92, QED 0.91
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2c2c1OCN(Cc1ccc(C)cc1)C2
InChIKey: DMEIMJVJUQKSFO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 5.68, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FHELRRYZWMHWFM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.52, ALogP 4.07, HBA 6, HBD 0, PSA 83.72, QED 0.45
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4C(F)(F)F)cc23)cn1
InChIKey: GLXDHXUBADQZIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.39, ALogP 5.03, HBA 5, HBD 1, PSA 63.59, QED 0.53
Compound (SMILES): CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1
InChIKey: AOWSTEVZJXQYQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.53, ALogP 3.62, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): CCOc1ccccc1C(=O)NCC(c1ccc(N(C)C)cc1)N1CCc2ccccc21
InChIKey: VVPFSBILMLFYRC-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 429.56, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CCC(C(C)(C)C)C5)c(=O)oc2c1
InChIKey: UXKMBKIDLJFZGK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.63, ALogP 5.76, HBA 6, HBD 1, PSA 79.2, QED 0.38
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: LKJOGGRYFPTRHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.49, ALogP 2.51, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): c1ccc(N2CCCC3(CCNCC3)C2)nc1
InChIKey: BFINNLMBVSBGRJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.34, ALogP 2.05, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: YQSHDTRQQXGNMY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.04, ALogP 3.76, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: DNLAMMWTOFUYSL-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 318.38, ALogP -0.11, HBA 8, HBD 0, PSA 76.38, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c1C
InChIKey: RRCZQFFUBCXLRF-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 437.61, ALogP 4.56, HBA 3, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: YQFUZEKBGOGSRH-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 482.56, ALogP 3.35, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIKey: KYJDVCXUKWYKPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.93, ALogP 5.32, HBA 3, HBD 3, PSA 55.98, QED 0.24
Compound (SMILES): COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12
InChIKey: NZOTYXVDZGACJC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.49, ALogP 4.49, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21
InChIKey: UETPCFNOWMNJOH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.82, ALogP 2.71, HBA 6, HBD 1, PSA 90.17, QED 0.63
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCCCC2)cc1
InChIKey: JKXGLGNSWXUXCU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.54, ALogP 4.63, HBA 4, HBD 0, PSA 46.09, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn3c(O)c(Cc4ccc(Cl)cc4)c(C)nc23)cc1
InChIKey: SGLCZKPLMNGXEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.9, ALogP 4.23, HBA 5, HBD 2, PSA 79.52, QED 0.51