lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C(C)=C/CC12OC(C)(C)C3CC(C=C4C(=O)c5cc6c(c(CCC(C)(C)Cl)c5OC431)OC1(C)CCC(=C(C)C)C6C1)C2=O
InChIKey: OWHQAIUIYANJJS-UFFVCSGVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 663.25, ALogP 7.91, HBA 7, HBD 0, PSA 88.13, QED 0.13
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12
InChIKey: LLWMARJKCJATFA-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  7870 nM (pChEMBL 5.104000091552734)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): CO[C@@H](CCO)C[C@H]1O[C@H](C(=O)OC(C)C)CC[C@@H]1C
InChIKey: JVPDZPADHFEIKJ-XDQVBPFNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.38, ALogP 1.91, HBA 5, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2c(s1)-c1ccccc1SC2
InChIKey: PECWVIISNMVFBV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.5, ALogP 5.59, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cc1ccccc1CN1c2ccccc2-c2nc(SCC(=O)NCc3ccccc3)ncc2S1(=O)=O
InChIKey: UIOWJCLCQJNBJY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 516.65, ALogP 4.57, HBA 6, HBD 1, PSA 92.26, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)c1
InChIKey: GRRXRJHTMWVYMQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.92, ALogP 4.43, HBA 6, HBD 1, PSA 98.13, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-NFFMWYQYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3)o2)CC1
InChIKey: UCJQVKSQKNCCOO-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 375.49, ALogP 4.48, HBA 6, HBD 0, PSA 68.46, QED 0.73
Compound (SMILES): O=C(NCc1cccnc1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: CQLINIZEHSEVPB-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 473.02, ALogP 5.27, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(/N=C\c3ccccc3O)cc(S(=O)(=O)O)cc2c1
InChIKey: DUCCKQSNXPFEGT-NVMNQCDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.42, ALogP 2.5, HBA 7, HBD 4, PSA 161.56, QED 0.37
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: VNGKUXSPWRYFLG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 2.77, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): Cc1ccccc1-c1csc2ncnc(Sc3nnnn3C)c12
InChIKey: XDIDNXYSPWVIQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.44, ALogP 3.34, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-NUBFIHFXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NC2CCCCCC2)c1
InChIKey: NQKACOAFZOUWMI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.38, ALogP 4.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2c1sc1ccccc12
InChIKey: NPDRVRVLCZOUKZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.5, ALogP 4.02, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(Cl)cc1)N2
InChIKey: QNTUIXMHMNMLFA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 518.42, ALogP 4.27, HBA 5, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1
InChIKey: VKAVFZCBVDJDGY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 478.64, ALogP 6.1, HBA 7, HBD 1, PSA 77, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: PXFMFKPONFFSMS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.37, ALogP 2.86, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: OYPVVZNIGOFQGN-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.38, ALogP 1.74, HBA 8, HBD 0, PSA 96.93, QED 0.68
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3F)cc2)C1=O
InChIKey: QAGVBBWECQZHGB-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 492.57, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCCN(C)C)o3)o2)c1
InChIKey: MISPGTWRDHJQST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.42, ALogP 3.67, HBA 7, HBD 1, PSA 87.46, QED 0.65
Compound (SMILES): Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-MLQRGLMKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CCOC(=O)C1=C([Si](C)(C)C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC
InChIKey: HHTJYDSDDYSLIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.55
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIKey: SZBWPRXTBVEWOM-GKWAHSRSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.51, ALogP 1.49, HBA 7, HBD 2, PSA 108.66, QED 0.53
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIKey: DBWJLECHRRDSSM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.3, ALogP 2.12, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): Cc1sc(-c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)nc1-c1ccc(Cl)cc1
InChIKey: KZGSVGACIURFJC-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 446.96, ALogP 6.04, HBA 4, HBD 1, PSA 62.82, QED 0.42
Compound (SMILES): Cc1ccc2oc(C(=O)N(Cc3sccc3C)C3CCS(=O)(=O)C3)c(C)c2c1
InChIKey: QEVZQBGQUVWZDB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.55, ALogP 4.25, HBA 5, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccc3c(c2)OCO3)ncn1
InChIKey: OSUULVYBSUOJOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: DDHAJFBBJWHSBR-YHWZYXNKSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CCOc1cc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)ccc1OC
InChIKey: LHULHXAPBHWKNU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.5, ALogP 4.95, HBA 5, HBD 1, PSA 73.59, QED 0.41
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: LUMXQVCUJBCDJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.85, ALogP 3.76, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3CC)cc1
InChIKey: MOLCLABWQVFVBQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.39, ALogP 4.23, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: YDFPUOSFRCGKPQ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.5, ALogP 4.76, HBA 8, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2nc(-c3ccccc3)cn12
InChIKey: BQMXSYOHQWZVFO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.4, ALogP 5.78, HBA 4, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2C)cc1
InChIKey: GONQLHXKPWSOKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.48, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIKey: BJLFZPJCONAEEO-NRFANRHFSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 57012 nM (pChEMBL 4.239999771118164)
Descriptors: MW 502.69, ALogP 4.88, HBA 7, HBD 1, PSA 66.29, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)cc1
InChIKey: CALSVHOXYDIJJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 4.55, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OCC)cc4)cn23)CC1
InChIKey: RXFRROLKQSGZAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.69, ALogP 4.76, HBA 7, HBD 1, PSA 62.11, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)c1
InChIKey: BDHHADZJCBXZRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3cccc(C#N)c3)cc(C3CC3)nc21
InChIKey: OKYHQNHJTVJRRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 17999 nM (pChEMBL 4.75)
Descriptors: MW 345.41, ALogP 4.01, HBA 5, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): CCc1ccccc1NC(=O)C(CC)Oc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: TYICNWZIHUKHRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.5, ALogP 5.76, HBA 5, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1
InChIKey: MYMYUAGGSIDJOY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.51, ALogP 4.83, HBA 3, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3o2)cc1
InChIKey: UHBQLDLTMFTYCL-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 440.46, ALogP 6.08, HBA 5, HBD 2, PSA 93.71, QED 0.33
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SAOIUZZZCRDJIE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.46, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC[C@]1(c2ncc[nH]2)Cc2ccccc2O1
InChIKey: JCWVNNMJXQJVNC-CYBMUJFWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.27, ALogP 2.65, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CCCCn1cnc2cc(NCc3ccccc3Cl)ccc21
InChIKey: GLJSSPYTOFRPIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.83, ALogP 5.1, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: DQMAKPRZWWTRDG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.46, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccccc1-c1nc2c3ccccc3nc(S)n2n1
InChIKey: ZABBZWKBPNECBQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.37, ALogP 3.24, HBA 6, HBD 1, PSA 52.31, QED 0.46
Compound (SMILES): CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-GLUDRREGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OC(C)C3)cc1OC
InChIKey: IXGCJBSPHWRIRC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.85, ALogP 3.71, HBA 6, HBD 1, PSA 78.79, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIKey: ALQWZYAKPDXVQR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.9, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2c(Cl)cncc2Cl)cc1Br
InChIKey: BMWVMHUSJDJACJ-JFQJCAQQSA-N
Target: NADPH oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY0
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Family selectivity: Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID2808, AID2819, AID434953, AID434974, AID434997, AID463255, AID488778, AID504381, AID504410] Panel member name: NOX3 Selectivity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.92, ALogP 5.07, HBA 4, HBD 2, PSA 57.51, QED 0.52
Compound (SMILES): Cc1c(-c2csc(N)n2)c2ccccc2n1C
InChIKey: SHMYJDZPJJBVQW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.34, ALogP 3.19, HBA 4, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4C)cc3)coc2c1C
InChIKey: OZXXDSKFNGKXOY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.57, ALogP 4.79, HBA 4, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: OMZHNKAHOLCVGW-AKLUTMOASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 520.59, ALogP 3.74, HBA 7, HBD 1, PSA 117.61, QED 0.57
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: RBXJPYMCKQMUHW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.79, ALogP 7.73, HBA 2, HBD 2, PSA 59.8, QED 0.13
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: YIMSSNYBGQLBLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.45, ALogP 2.69, HBA 8, HBD 0, PSA 82.37, QED 0.51
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)c2ccccc2OC)cc1
InChIKey: IDFLVSYGEYZZGR-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 419.57, ALogP 5.8, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): CCOc1ccccc1NC(=O)Cc1noc2ccc(C)cc12
InChIKey: FGXHZYXTYXUMET-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 310.35, ALogP 3.72, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: KRLKAHWTOUBUEI-NRFANRHFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.56, ALogP 2.77, HBA 7, HBD 3, PSA 139.48, QED 0.32
Compound (SMILES): CC1CCCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: HXJAQGXFQZEBPW-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 349.23, ALogP 4.12, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2ccc(F)cc2)cc1
InChIKey: UNZZWAHGBGFLOQ-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 523.59, ALogP 5.65, HBA 7, HBD 2, PSA 94.7, QED 0.26
Compound (SMILES): CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: VCXZQGQNVUWPGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.2, HBA 6, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QGVZVNNHROEYGC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.53, ALogP 3.69, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cn1
InChIKey: WXZOCAAZKGNHEZ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.4, ALogP 3.74, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: DIWTVFVEXGCYQN-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.4, ALogP 3.49, HBA 7, HBD 0, PSA 93.69, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)cc1OCC
InChIKey: CYNCHLVVXCUSRV-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 462.48, ALogP 5.87, HBA 5, HBD 2, PSA 89.8, QED 0.34
Compound (SMILES): C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIKey: FNKQXYHWGSIFBK-FKZODXBYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP -1.7, HBA 7, HBD 6, PSA 136.29, QED 0.36
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)c1
InChIKey: YBHGBZZFESKARV-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 444.54, ALogP 4.91, HBA 6, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1
InChIKey: WJIVOTAZXRTFCD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.56, ALogP 4.46, HBA 7, HBD 1, PSA 81.41, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccc(C#N)cc4)C3)CC2)cc1
InChIKey: ANTXEINHHYDUFR-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.53, ALogP 4.09, HBA 4, HBD 0, PSA 56.57, QED 0.77
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: OJCRCVIYAFECMH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.86, ALogP 4, HBA 7, HBD 0, PSA 93.69, QED 0.47
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc1
InChIKey: GGTGQTBEFOGNNT-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.45, ALogP 2.41, HBA 5, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: ZVPVWAOUIKGYGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.68, HBA 7, HBD 0, PSA 73.14, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)c1c(N)c(-c2nc(-c3ccccc3)cs2)c2ccccn12
InChIKey: ZTZRCVTVIKLLFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.51, ALogP 5.55, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)c1
InChIKey: VTNFBUHEEHBISB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.32, ALogP 4.88, HBA 3, HBD 2, PSA 57.78, QED 0.6
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3nc(-c4ccccn4)cs3)C2=O)cc1
InChIKey: AVFZPVYJKLTCTP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 2.92, HBA 6, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): C=C(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C.CC(C)(O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIKey: VJKUPQSHOVKBCO-HXCKPEONSA-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 602.59
Compound (SMILES): Cc1c(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)nc2ncccn12
InChIKey: VSACNLJUUUPINI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.84, ALogP 5, HBA 4, HBD 2, PSA 71.32, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)ccc1Br
InChIKey: FJJPDDJNJZIEFF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.42, ALogP 5.21, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CCC(C(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C)c1ccccc1
InChIKey: YIECEPCRBAGYIF-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 387.51, ALogP 5.8, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@]3(O)CCC(=O)[O-])[C@H]12.[K+]
InChIKey: HXJITUGMCJCKCE-DQFAHMBMSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.58, ALogP 5.14, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCc2ccc(C)cc2)c2ccccc21
InChIKey: DFXBMARJBXDPSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.57, ALogP 5.68, HBA 4, HBD 1, PSA 43.26, QED 0.37
Compound (SMILES): CCCc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIKey: URTIIIDUASEOQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.56, ALogP 2.38, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIKey: LWPWXALZQIMXPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.32, ALogP 3.67, HBA 5, HBD 3, PSA 127.36, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5Cl)CC4)nnc(C)c3c2C)cc1
InChIKey: STYVUMPNYVFVLC-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 489.02, ALogP 4.93, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1Cl
InChIKey: CYRGZNQGBKJDRQ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.93, ALogP 4.31, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CC1CCc2onc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C1
InChIKey: FZVLBZZYHCDRDV-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 359.86, ALogP 3.42, HBA 4, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1
InChIKey: RIRFYKAYGKQCSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.57, ALogP 2.82, HBA 7, HBD 0, PSA 51.63, QED 0.62