lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1
InChIKey: SIKRQHPHJUJQQN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.4, ALogP 2.28, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1
InChIKey: JVHKOVWMRXNVHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 2.14, HBA 5, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: IFFRDFVDIMGZEB-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibitory activity against Protein phosphatase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.41, ALogP 3.6, HBA 6, HBD 2, PSA 115.65, QED 0.45
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1
InChIKey: DVDPXUAXIQAMEC-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 403.4, ALogP 3.16, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: SXKJNRIJMAGHAV-AREMUKBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 431.62, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
InChIKey: FQUPQQRFDMPEMK-LRDDRELGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12
InChIKey: GEYWOYIZWUBCMC-ZBEGNZNMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 302.35, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.89
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12
InChIKey: DJPQWKJCTULKTC-FZMZJTMJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.2, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1nc(C#Cc2cccc(C#N)c2)cs1
InChIKey: GRUPMMBRLDBTDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membranes
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 224.29, ALogP 2.72, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CN(C(=O)CNc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JLMDSDKAMFOLIF-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 353.47, ALogP 2.36, HBA 4, HBD 2, PSA 55.81, QED 0.8
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Selective binding affinity against Opioid receptor delta 1, using [3H]DPDPE as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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(CN2CCS(=O)(=O)CC2)cc1
InChIKey: FEHNGRLYFHNBSX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.98, ALogP 3.05, HBA 8, HBD 3, PSA 132.97, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1
InChIKey: HBZAMKDPZGODPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 493.97, ALogP 2.96, HBA 8, HBD 4, PSA 141.76, QED 0.33
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1
InChIKey: RUXXRSDEOCYOTM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 470.96, ALogP 3.57, HBA 7, HBD 3, PSA 102.07, QED 0.51
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: APGOABVITLQCKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd < 1 nM (pChEMBL 9)
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(CN(CC)CC)cc1
InChIKey: AEZSTVRHWTURDU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 4.66, HBA 6, HBD 3, PSA 98.83, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: UKNIBGSDJBUJDJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
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): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCC(O)CC2)cc1
InChIKey: UXGROXSBDPYMIT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 471.94, ALogP 3.78, HBA 7, HBD 4, PSA 119.06, QED 0.43
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1
InChIKey: UDDPLCHZKDHZOM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 441.92, ALogP 4.42, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(C)C)cc1
InChIKey: WDXPCAFFWRLNMI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 415.88, ALogP 3.88, HBA 6, HBD 3, PSA 98.83, QED 0.56
Compound (SMILES): CCNC(=O)c1noc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: RNLVKRYMKWCANV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 451.52, ALogP 3.56, HBA 7, HBD 3, PSA 108.06, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1
InChIKey: LALDVGOZMSLLOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 4.57, HBA 6, HBD 3, PSA 98.83, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(CCc3ccc(F)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: KJSBEFKXARDWBJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 4.93, HBA 7, HBD 3, PSA 108.06, QED 0.27
Compound (SMILES): CCNC(=O)c1noc(-c2cc(CCc3ccc(F)cc3)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: SCEJWTLUUJOIFO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 543.64, ALogP 6.08, HBA 6, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): CCNC(=O)c1noc(-c2cc(CCc3cccc(F)c3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: ZEVCEUSBFMYXLZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 4.93, HBA 7, HBD 3, PSA 108.06, QED 0.27
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: IFYJCWYDVYZPLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 499.57, ALogP 4.67, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: PKTFLCYFJWTUTH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 5.82, HBA 6, HBD 3, PSA 98.83, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccccc3F)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: AXYVGIWCXQOTTL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 4.81, HBA 7, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccccc3C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: JFVZYQVOCGBRSH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 511.62, ALogP 6.13, HBA 6, HBD 3, PSA 98.83, QED 0.28
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: CDCLIURFWZMJLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 515.59, ALogP 5.96, HBA 6, HBD 3, PSA 98.83, QED 0.28
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha C1A domain
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha C1A domain
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 306.41, ALogP 3.11, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: WLYWTGDTMWWNNG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 4.3, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CN(C)Cc1cc(Br)ccc1Sc1ccc(CO)cc1N
InChIKey: SZIXMPCDFZGATL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 367.31, ALogP 3.74, HBA 4, HBD 2, PSA 49.49, QED 0.79
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: COBVQNNJVURGON-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 5.45, HBA 6, HBD 3, PSA 98.83, QED 0.44
Compound (SMILES): CN(C)Cc1cc(I)ccc1Sc1ccc(CO)cc1N
InChIKey: ZUJSUIUCXPKMMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
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 90 homolog (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P46598
Assay: Inhibition of HSP90 extracted from Candida albicans SC5314 lysate using FITC-Geldanamycin as substrate incubated for 6 hrs by fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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(CN(CC)CC)cc1
InChIKey: KVALWNOGXNZJNM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 5.13, HBA 6, HBD 3, PSA 98.83, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: FQKHRMZPORXQSR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 463.58, ALogP 5.28, HBA 6, HBD 3, PSA 98.83, QED 0.44
Compound (SMILES): NCC1(c2ccccc2)CCCCC1
InChIKey: ULRBJKIRTCBMRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.3, ALogP 2.85, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1
InChIKey: YAYJACNPYWHUDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 5.68, HBA 6, HBD 3, PSA 98.83, QED 0.28
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: JXPCDMPJCKNLBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.81, ALogP 3.83, HBA 6, HBD 3, PSA 104.82, QED 0.61
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: IXCJWBJTGZAHRW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Human Thymidylate synthase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Human Thymidylate synthase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.22, ALogP 3.6, HBA 4, HBD 3, PSA 87.56, QED 0.66
Compound (SMILES): COC(=O)c1cn2ncnc(-c3c(O)[nH]c4cc(F)ccc34)c2c1C
InChIKey: SBZWEENTHCBFJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.31, ALogP 2.82, HBA 6, HBD 2, PSA 92.51, QED 0.55
Compound (SMILES): COC(=O)c1cn2ncnc(-c3c(O)[nH]c4cc(Br)ccc34)c2c1C
InChIKey: IFMXZCSMAMPKIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.22, ALogP 3.44, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIKey: LBJLZUGWQIZPOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.38, ALogP 2.24, HBA 7, HBD 2, PSA 97.62, QED 0.7
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIKey: COMLWEWLEVAFQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 369.38, ALogP 2.17, HBA 8, HBD 2, PSA 106.85, QED 0.52
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3cc(C(N)=O)ccc3C)c2c1C
InChIKey: ZDGDOXAQILZWIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 339.36, ALogP 1.98, HBA 7, HBD 2, PSA 111.61, QED 0.7
Compound (SMILES): CCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIKey: JGGHHUHKLRMREP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.41, ALogP 2.56, HBA 8, HBD 2, PSA 106.85, QED 0.5
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)cc23)c1
InChIKey: UKOVPDRYJKSKRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.35, ALogP 1.86, HBA 8, HBD 2, PSA 106.85, QED 0.53
Compound (SMILES): CNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: GLQHXGSWFVZXAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.4, ALogP 1.74, HBA 7, HBD 3, PSA 109.65, QED 0.59
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: ZZTMFGIGOADCFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 382.42, ALogP 2.13, HBA 7, HBD 3, PSA 109.65, QED 0.56
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: KQWDBCYASNDFNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 396.45, ALogP 2.52, HBA 7, HBD 3, PSA 109.65, QED 0.53
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)C)c(C)c23)c1
InChIKey: RELNTJYHSYJKCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.45, ALogP 2.52, HBA 7, HBD 3, PSA 109.65, QED 0.55
Compound (SMILES): CC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: HATGDZDIISRABJ-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.48, ALogP 2.91, HBA 7, HBD 3, PSA 109.65, QED 0.52
Compound (SMILES): COCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: VKGYABXJZAASHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 412.45, ALogP 1.76, HBA 8, HBD 3, PSA 118.88, QED 0.38
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC4CCCC4)c(C)c23)c1
InChIKey: CULVHXCZWZHJGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.49, ALogP 3.05, HBA 7, HBD 3, PSA 109.65, QED 0.53
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccc4)c(C)c23)c1
InChIKey: LOVKXHMIRFCDPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.5, ALogP 3.31, HBA 7, HBD 3, PSA 109.65, QED 0.38
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccn4)c(C)c23)c1
InChIKey: GDOSRZXBGAPVRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.48, ALogP 2.71, HBA 8, HBD 3, PSA 122.54, QED 0.37
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1
InChIKey: STNJCYKOXYBBIA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.52, ALogP 3.87, HBA 7, HBD 3, PSA 109.65, QED 0.36
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@H](C)c4ccccc4)c(C)c23)c1
InChIKey: STNJCYKOXYBBIA-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.52, ALogP 3.87, HBA 7, HBD 3, PSA 109.65, QED 0.36
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCN4CCOCC4)c(C)c23)c1
InChIKey: DFLFAOPHPHTPNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.53, ALogP 1.44, HBA 9, HBD 3, PSA 122.12, QED 0.43
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(C)=O)c(C)c23)c1
InChIKey: FOOJQJQBMWRTIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 368.4, ALogP 2.34, HBA 7, HBD 3, PSA 109.65, QED 0.6
Compound (SMILES): CCC(=O)Nc1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: XLLGZVLHAHEKRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.42, ALogP 2.73, HBA 7, HBD 3, PSA 109.65, QED 0.57
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)C(C)C)c(C)c23)c1
InChIKey: ZNWHEYZTCXCRIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.45, ALogP 2.98, HBA 7, HBD 3, PSA 109.65, QED 0.55
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)NC(C)C)c(C)c23)c1
InChIKey: MDZQSRFSMAXPDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.47, ALogP 2.91, HBA 7, HBD 4, PSA 121.68, QED 0.46
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)OC)c(C)c23)c1
InChIKey: JPSIYNJNZMDXPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 384.4, ALogP 2.56, HBA 8, HBD 3, PSA 118.88, QED 0.58
Compound (SMILES): CCOC(=O)Nc1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: VKXFKGIWFNFVMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.42, ALogP 2.95, HBA 8, HBD 3, PSA 118.88, QED 0.55
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)OC(C)C)c(C)c23)c1
InChIKey: YKZLYLUUKCKZDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.45, ALogP 3.34, HBA 8, HBD 3, PSA 118.88, QED 0.53
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)OC)ccc3C)c2c1C
InChIKey: KCFHGYIYPXLYLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.45, ALogP 3.41, HBA 7, HBD 3, PSA 109.65, QED 0.59
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)OCC)ccc3C)c2c1C
InChIKey: MHSSSOPSKCOGJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 410.48, ALogP 3.8, HBA 7, HBD 3, PSA 109.65, QED 0.55
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)OC(C)C)ccc3C)c2c1C
InChIKey: NGMYPHYSONFTNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.51, ALogP 4.19, HBA 7, HBD 3, PSA 109.65, QED 0.52
Compound (SMILES): CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: YAPJXKKTHXODSV-LSCFUAHRSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 640.33, ALogP 0.28, HBA 16, HBD 7, PSA 297.23, QED 0.11
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)COC)ccc3C)c2c1C
InChIKey: JFZDUDLKSMDQJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.48, ALogP 2.81, HBA 7, HBD 3, PSA 109.65, QED 0.53
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(NC(C)=O)ccc3C)c2c1C
InChIKey: IDBLKBSMZHHLGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.45, ALogP 3.19, HBA 6, HBD 3, PSA 100.42, QED 0.61
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)OCC)ccc3C)c2c1C
InChIKey: TXYONQXEBANMAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 396.45, ALogP 3.41, HBA 7, HBD 3, PSA 109.65, QED 0.59
Compound (SMILES): CCOC(=O)Nc1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)C)c(C)c23)c1
InChIKey: FDKNVSUYRDPGNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 410.48, ALogP 3.8, HBA 7, HBD 3, PSA 109.65, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)CC)c(C)c23)c1
InChIKey: WXIRVUHFCVUGCN-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 424.51, ALogP 4.19, HBA 7, HBD 3, PSA 109.65, QED 0.52
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIKey: HXEFORARMATYKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 383.41, ALogP 2.56, HBA 8, HBD 2, PSA 106.85, QED 0.5
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) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 42.34 nM (pChEMBL 7.369999885559082)
Descriptors: MW 222.25, ALogP 1.88, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CCC4)n2)[C@H](Cn2ccnc2)CC3)cc1
InChIKey: PSMXUCRLVJTKLX-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.5, ALogP 4.49, HBA 7, HBD 1, PSA 73.45, QED 0.49
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1)C1CCOC1
InChIKey: XDCZGBKFCLBOAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.44, ALogP 4.42, HBA 4, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)[C@H]1CCOC1
InChIKey: DGTWHZKHMUDXOY-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.41, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): CCCn1c(C2CCN(C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1
InChIKey: XCTKFTOEAKJMII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.46, ALogP 6.11, HBA 6, HBD 1, PSA 58.87, QED 0.44
Compound (SMILES): NC1=CC=C2SN=C3c4ccccc4C(=O)C1C23
InChIKey: KVVZPLOTMXGPIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 254.31, ALogP 2.31, HBA 4, HBD 1, PSA 55.45, QED 0.72
Compound (SMILES): CCCCCCCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIKey: XOHABRRTQMIREI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 730.94, ALogP 8.44, HBA 10, HBD 4, PSA 193.96, QED 0.04
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1
InChIKey: WPHLFVIDUSHWHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.38, ALogP 4.98, HBA 3, HBD 2, PSA 49.94, QED 0.56
Compound (SMILES): N#CC(c1ccnc(NCCc2c[nH]cn2)n1)c1nc2ccccc2s1
InChIKey: ZXQRSRUXXGBKRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.43, ALogP 3.12, HBA 7, HBD 2, PSA 103.17, QED 0.55
Compound (SMILES): CNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIKey: ODCLSTIOISSVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant pre-activated GST-tagged JNK3 (unknown origin) using biotinylated GST-tagged c-Jun as substrate after 120 mins in presence of 33gamma-ATP by beta scintillation counting method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 281.34, ALogP 2.78, HBA 6, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S
InChIKey: PKMHMWGVNCYMTB-GHRIWEEISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.51, ALogP 4.69, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: UBLZDBJNBXCPKR-VQHVLOKHSA-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 = 10000 nM (pChEMBL 5)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 2.35, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S
InChIKey: IZMJTWCXUUYGLB-DHZHZOJOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.39, ALogP 2.89, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIKey: ZITLVBDLNPUREM-VQHVLOKHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.43, ALogP 2.81, HBA 5, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S
InChIKey: SQKGWDGLNOGDIA-GXDHUFHOSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 343.43, ALogP 3.52, HBA 4, HBD 1, PSA 57.61, QED 0.68
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: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.48, ALogP 3.59, HBA 5, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: CWESOEBWAGKFCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 345.35, ALogP 3.87, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: DXMXVBCFPHMKGZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 271.27, ALogP 2.73, HBA 4, HBD 2, PSA 67.79, QED 0.89
Compound (SMILES): O=C(NCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: MQESUZXXTWVWDR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at FFAR1 expressed in HEK-EM293 cells assessed as inhibition calcium influx by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.36, ALogP 4.32, HBA 4, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: SHFCYDYJDDCCKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity at FFAR1 expressed in HEK-EM293 cells assessed as inhibition calcium influx by FLIPR assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.33, ALogP 4.64, HBA 4, HBD 1, PSA 81.47, QED 0.54
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KLWLOSCIRMBHNS-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 = 4.5 nM (pChEMBL 8.350000381469727)
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: 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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 348.47, ALogP 4.16, HBA 6, HBD 1, PSA 63.08, QED 0.67