lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-LLVKDONJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CCc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIKey: KQFKSVJRLVHACY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 417.29, ALogP 6.35, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-NSHDSACASA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-XWCQMRHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 2.423 nM (pChEMBL 8.619999885559082)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-SNVBAGLBSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Br)c1
InChIKey: BDZRTRUPSHKGPB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 535.19, ALogP 5.27, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-GFCCVEGCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: MHIGBKBJSQVXNH-IWVLMIASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cn1ccnc1S
InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 114.17, ALogP 0.71, HBA 3, HBD 1, PSA 17.82, QED 0.49
Compound (SMILES): O=C(O)Cc1cc(Br)c(OC2CCCCC2)c(Br)c1
InChIKey: ZIZLSEIRWWGYFD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.09, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)CCc1cc(Br)c(OC2CCCCC2)c(Br)c1
InChIKey: UUPVEFMYALNSEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.11, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2
InChIKey: BQDBKDMTIJBJLA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The pharmacological profile of metopimazine, metopimazine acid (MPZA), domperidone, and metoclopramide were assessed by radioligand binding and by a functional antagonist assay. For the radioligand binding assay, cell membranes of dopamine D2 receptor expressing cells were incubated with [3H]spiperone and competing drugs in buffer. The assay was terminated by rapid filtration, and the bound radioactive signal was determined by liquid scintillation counting.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 445.61, ALogP 3.28, HBA 6, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1
InChIKey: PTKSEFOSCHHMPD-SNVBAGLBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP -0.19, HBA 5, HBD 3, PSA 93.81, QED 0.65
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-IBGZPJMESA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.67, ALogP 2.1, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: YYFOFDHQVIODOQ-UHFFFAOYSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-INIZCTEOSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3c(c2Br)CC(C(=O)O)N3)ccc1O
InChIKey: WWULLZPJLUHINM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 471.15, ALogP 5.25, HBA 4, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)O)cc(=O)c3c2Cl)ccc1O
InChIKey: REFNRSMJTOAWKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.24, ALogP 5.15, HBA 4, HBD 3, PSA 99.62, QED 0.55
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3C(F)(F)F)c2)c(Cl)c1
InChIKey: HLQWEKCWYZMMLL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 457.23, ALogP 6.8, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(C(F)(F)F)cc3)c2)c(Br)c1
InChIKey: LDAQJAHGYVAIQJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 560.16, ALogP 6.95, HBA 3, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): Cc1cc2[nH]c(C(=O)O)cc(=O)c2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: NCPFGULZSPSFGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human TR-beta-1 by radioligand binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.4, ALogP 4.46, HBA 4, HBD 3, PSA 99.62, QED 0.63
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VTRAEEWXHOVJFV-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 446.51, ALogP 3.66, HBA 7, HBD 3, PSA 129.81, QED 0.38
Compound (SMILES): Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-ZDUSSCGKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): C[C@H](N/C(=N/c1ccncc1)NC#N)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-JTQLQIEISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.33, ALogP 2.16, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: JOMHSQGEWSNUKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.68, ALogP 4.02, HBA 6, HBD 1, PSA 64.09, QED 0.62
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@H]1C5
InChIKey: YJWDKWRVFJZBCJ-QVJDATKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: selective binding affinity against mu opioid receptor, using [3H]DAMGO as radioligand
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 403.48, ALogP 2.14, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-BDQAUFNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: APGOABVITLQCKW-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Fluorescence Polarization Assay: 1) Costar 96-well black assay plate. Assay buffer of (a) 100 mM Tris pH7.4; (b) 20 mM KCl; (c) 6 mM MgCl2. Stored at room temperature.3) BSA (bovine serum albumen) 10 mg/ml (New England Biolabs # B9001S)4) 20 mM probe in 100% DMSO stock concentration. Stored in the dark at RT. Working concentration is 200 nM diluted in AR water and stored at 4Â° C. Final concentration in assay 80 nM.5) E. coli expressed human full-length HSP90 protein, purified>95% (see, e.g., Panaretou et al., 1998) and stored in 50 uL aliquots at C. Protocol: 1) Add 100 ul buffer to wells 11A and 12A (=FP BLNK)2) Prepare assay reagents are kept on ice with a lid on the bucket as the probe is light-sensitive. i. Final Conc Hsp90 FP Buffer 10 ml 1xBSA 10 mg/ml (NEB) 5.0 ul 5 ug/ml Probe 200 uM 4.0 ul 80 nM Human full-length Hsp90 6.25 ul 200 nM 3) Aliquot 100 ul assay mix to all other wells 4) Seal plate and leave in dark at room temp for 20 minutes to equilibrate. Compound Dilution Plate 1x3 Dilution Series1) In a clear 96-well v-bottom plate {# VWR 007/008/257} add 10 ul 100% DMSO to wells B1 to H112) To wells A1 to A11 add 17.5 ul 100% DMSO 3) Add 2.5 ul cpd to A1. This gives 2.5 mM {50x} stock cpd assuming cpds 20 mM. 4) Repeat for wells A2 to A10. Control in columns 11 and 12.5) Transfer 5 ul from row A to row B-not column 12. Mix well.6) Transfer 5 ul from row B to row C. Mix well.7) Repeat to row G. 8) Do not add any compound to row H-this is the 0 row. 9) This produces a 1x3 dilution series from 50 uM to 0.07 uM.10) In well B12 prepare 20 ul of 100 uM standard compound. 11) After first incubation the assay plate is read on a Fusion a-FP plate reader. 12) After the first read, 2 ul of diluted compound is added to each well for columns 1 to 10. In column 11 {provides standard curve} only add compound B11-H11. Add 2 ul of 100 mM standard cpd to wells B12-H12 {is positive control} 13) The Zâ factor is calculated from zero controls and positive wells. It typically gives a value of 0.7-0.9.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 457.91, ALogP 3.66, HBA 7, HBD 3, PSA 108.06, QED 0.52
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: UKNIBGSDJBUJDJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Fluorescence Polarization Assay: 1) Costar 96-well black assay plate. Assay buffer of (a) 100 mM Tris pH7.4; (b) 20 mM KCl; (c) 6 mM MgCl2. Stored at room temperature.3) BSA (bovine serum albumen) 10 mg/ml (New England Biolabs # B9001S)4) 20 mM probe in 100% DMSO stock concentration. Stored in the dark at RT. Working concentration is 200 nM diluted in AR water and stored at 4Â° C. Final concentration in assay 80 nM.5) E. coli expressed human full-length HSP90 protein, purified>95% (see, e.g., Panaretou et al., 1998) and stored in 50 uL aliquots at C. Protocol: 1) Add 100 ul buffer to wells 11A and 12A (=FP BLNK)2) Prepare assay reagents are kept on ice with a lid on the bucket as the probe is light-sensitive. i. Final Conc Hsp90 FP Buffer 10 ml 1xBSA 10 mg/ml (NEB) 5.0 ul 5 ug/ml Probe 200 uM 4.0 ul 80 nM Human full-length Hsp90 6.25 ul 200 nM 3) Aliquot 100 ul assay mix to all other wells 4) Seal plate and leave in dark at room temp for 20 minutes to equilibrate. Compound Dilution Plate 1x3 Dilution Series1) In a clear 96-well v-bottom plate {# VWR 007/008/257} add 10 ul 100% DMSO to wells B1 to H112) To wells A1 to A11 add 17.5 ul 100% DMSO 3) Add 2.5 ul cpd to A1. This gives 2.5 mM {50x} stock cpd assuming cpds 20 mM. 4) Repeat for wells A2 to A10. Control in columns 11 and 12.5) Transfer 5 ul from row A to row B-not column 12. Mix well.6) Transfer 5 ul from row B to row C. Mix well.7) Repeat to row G. 8) Do not add any compound to row H-this is the 0 row. 9) This produces a 1x3 dilution series from 50 uM to 0.07 uM.10) In well B12 prepare 20 ul of 100 uM standard compound. 11) After first incubation the assay plate is read on a Fusion a-FP plate reader. 12) After the first read, 2 ul of diluted compound is added to each well for columns 1 to 10. In column 11 {provides standard curve} only add compound B11-H11. Add 2 ul of 100 mM standard cpd to wells B12-H12 {is positive control} 13) The Zâ factor is calculated from zero controls and positive wells. It typically gives a value of 0.7-0.9.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 455.94, ALogP 4.81, HBA 6, HBD 3, PSA 98.83, QED 0.49
Compound (SMILES): CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
InChIKey: DASVAQCTVIQROX-AVRDEDQJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1A domain
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 385.55, ALogP 3.72, HBA 4, HBD 2, PSA 57.5, QED 0.71
Compound (SMILES): CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2
InChIKey: MVPSDKPPZLPMBB-CVDCTZTESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1A domain
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.58, ALogP 4.11, HBA 4, HBD 2, PSA 57.5, QED 0.69
Compound (SMILES): CN(C)Cc1cc(F)ccc1Sc1ccc(CO)cc1N
InChIKey: AQWGYBOWCFEBRM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET t expressed in HEK293 cells
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.41, ALogP 3.11, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CN(C)Cc1cc(Br)ccc1Sc1ccc(CO)cc1N
InChIKey: SZIXMPCDFZGATL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET t expressed in HEK293 cells
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.31, ALogP 3.74, HBA 4, HBD 2, PSA 49.49, QED 0.79
Compound (SMILES): CN(C)Cc1cc(I)ccc1Sc1ccc(CO)cc1N
InChIKey: ZUJSUIUCXPKMMG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET t expressed in HEK293 cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.31, ALogP 3.58, HBA 4, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: NDAZATDQFDPQBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 nucleotide binding domain in human BT474 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.55, ALogP 4.13, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: FQKHRMZPORXQSR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin)
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.58, ALogP 5.28, HBA 6, HBD 3, PSA 98.83, QED 0.44
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: IXCJWBJTGZAHRW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.33, ALogP 2.2, HBA 6, HBD 3, PSA 130.7, QED 0.5
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: WWENIERBTIAOJG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.22, ALogP 3.6, HBA 4, HBD 3, PSA 87.56, QED 0.66
Compound (SMILES): O=C1c2ccccc2C2=NNC3=CC=CC1C32
InChIKey: USOOZXUJZKQXCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 222.25, ALogP 1.88, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1
InChIKey: WPHLFVIDUSHWHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 433.94, ALogP 4.92, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): COc1ccccc1Nc1ccc2c(-c3ccccc3)n[nH]c2c1
InChIKey: ZOKHEOBWAYOYGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 315.38, ALogP 4.98, HBA 3, HBD 2, PSA 49.94, QED 0.56
Compound (SMILES): CNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIKey: ODCLSTIOISSVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of pre-activated ERK2 (unknown origin) using myelin basic protein as substrate after 120 mins in presence of 33gamma-ATP by beta scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.34, ALogP 2.78, HBA 6, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: UBLZDBJNBXCPKR-VQHVLOKHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.36, ALogP 1.76, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: GVNQGVLYSOUCNH-VQHVLOKHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.36, ALogP 2.35, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIKey: VKTKWSLDTYYBER-PKNBQFBNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Activity at FFAR1 H86F mutant expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.48, ALogP 3.59, HBA 5, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: DXMXVBCFPHMKGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.27, ALogP 2.73, HBA 4, HBD 2, PSA 67.79, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KLWLOSCIRMBHNS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.36, ALogP 4.43, HBA 4, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): O=C(O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: QLINTXGYEJMNBU-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 348.47, ALogP 4.16, HBA 6, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): COC(=O)CSc1nnc(SCc2ccccc2)s1
InChIKey: CBFISGCLKMAGPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.44, ALogP 3.1, HBA 7, HBD 0, PSA 52.08, QED 0.6
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: RZFLGCAAZSRRRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in presence of manganese
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.26, ALogP 0.58, HBA 6, HBD 6, PSA 139.12, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2cccc(O)c2O)c1O
InChIKey: FWIVOWZHCISZFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 318.29, ALogP 0.89, HBA 6, HBD 5, PSA 128.12, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1cccc(O)c1O)c1cc2ccccc2cc1O
InChIKey: ADWUFBIEWCTMOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 338.32, ALogP 2.03, HBA 5, HBD 5, PSA 118.89, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: DGYHETKHKFVUFI-VIZOYTHASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 288.26, ALogP 1.27, HBA 6, HBD 5, PSA 122.38, QED 0.33
Compound (SMILES): Oc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
InChIKey: JLIRVZVVCCIAKG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKC epsilon
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.84, ALogP 3.3, HBA 7, HBD 3, PSA 90.99, QED 0.62
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1
InChIKey: OLROXRGZCWDGPG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.27, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12
InChIKey: GVNRPHJSVCMRED-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1
InChIKey: XLAPRLGXHRZBNV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.26, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIKey: HBQNDWWKBFCHMH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZNOKJHWJKULOGM-ZWKOTPCHSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.54, ALogP -1.46, HBA 7, HBD 7, PSA 194.7, QED 0.14
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NO)cc1.O
InChIKey: YHDSJYBBYJMCFY-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human recombinant cyclooxygenase 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.37, ALogP 2.98, HBA 5, HBD 2, PSA 92.43, QED 0.72
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XUARCIYIVXVTAE-ZAPOICBTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-JVVVGQRLSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to PBR in human mitochondrial tissue
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PSZDOEIIIJFCFE-OSQDELBUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.42
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: HCXVJBMSMIARIN-PHZDYDNGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S+](=N)([O-])c4ccccc4)=CCC23)C[C@@H](O)C[C@@H]1O
InChIKey: XGWIJXBCLPFYFF-RKGHGREQSA-N
Target: Sterol 26-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02318
Assay: Inhibition of CYP27A1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.7, ALogP 6.18, HBA 4, HBD 3, PSA 87.37, QED 0.33
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.94, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC#Cc1ccc2c(ccc3ccccc32)c1
InChIKey: HLIAEOKZFZFZNK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 216.28, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIKey: RURVWNUUUXCYRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.34, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O
InChIKey: GVKPJQJDYSIFJH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.38, ALogP 3.76, HBA 4, HBD 0, PSA 53.75, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1Cl
InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 156.61, ALogP 2.66, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-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 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: ZESRJSPZRDMNHY-YFWFAHHUSA-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 330.47, ALogP 3.7, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Activation of KV1.1 expressed in Xenopus laevis oocytes coexpressing Kvbeta1 assessed as increase in steady state current normalized to initial inactivating current by electrophysiology method
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 360.45, ALogP 1.99, HBA 5, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: WDJUZGPOPHTGOT-XUDUSOBPSA-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 764.95, ALogP 3.25, HBA 13, HBD 5, PSA 182.83, QED 0.19
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
InChIKey: IJVCSMSMFSCRME-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against the Opioid receptor delta 1
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 287.36, ALogP 1.42, HBA 4, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: XOUDFZJCSDKXLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 247.3, ALogP 3, HBA 2, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: DZIGKKCSWPSVIO-SWEGFNRNSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant kallikrein 7 (23 to 252 residues) using MCA-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 947.1, ALogP 0.72, HBA 12, HBD 8, PSA 295.97, QED 0.07
Compound (SMILES): OC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGluR5 in Sprague-Dawley rat astrocyte assessed as L-quisqualate induced potentiation of intracellular calcium level by FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O[C@H]1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGluR5 in Sprague-Dawley rat astrocyte assessed as L-quisqualate induced potentiation of intracellular calcium level by FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O[C@@H]1CCCc2nc(C#Cc3ccccc3)ccc21
InChIKey: VUDNTKZUIAXLLZ-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as L-glutamate induced potentiation of intracellular calcium level by FLIPR assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 249.31, ALogP 2.85, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CC1(C)CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: GXHZJFOEDFUGMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGluR5
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 275.35, ALogP 3.64, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: WJOHZNCJWYWUJD-IUGZLZTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.53, ALogP 2.94, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1
InChIKey: PACBGANPVNHGNP-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): O=C(O)CO
InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.05, ALogP -0.94, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: VWVPRYMOFYIOOZ-KAQKJVHQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.67, ALogP 4.69, HBA 6, HBD 2, PSA 100.9, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: WVLOADHCBXTIJK-YNHQPCIGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 285.34, ALogP 1.63, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CLUDKTYPSAGGGT-GJOOVXBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 862, ALogP 0.86, HBA 8, HBD 10, PSA 286.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWRQHODLDKRSNP-LIZQXKDQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 912.06, ALogP 2.01, HBA 8, HBD 10, PSA 286.59, QED 0.06